1H-Benzimidazole,1-methyl-2-(methylthio)- structure

3D Mol Similar

1H-Benzimidazole,1-methyl-2-(methylthio)-

: Iupac Name：1-methyl-2-methylsulfanylbenzimidazole; CAS No.: 4344-61-0; Molecular Weight：178.253; Modify Date.: 2022-11-07 03:27

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1. Names and Identifiers

: 1.1 Name; 1H-Benzimidazole,1-methyl-2-(methylthio)-; 1.2 Synonyms; 1h-benzimidazole, 1-methyl-2-(methylthio)- (8ci,9ci) 1H-Benzimidazole,1-methyl-2-(methylthio)-(8CI,9CI) 1h-benzo[d]imidazole,1-methyl-2-(methylthio)- 1-methyl-2-(methylsulfanyl)-1h-1,3-benzodiazole 1-methyl-2-(methylthio)-1h-benzimidazole 1-methyl-2-(methylthio)-1h-benzo[d]imidazole 1-Methyl-2-(methylthio)benzimidazole 1-Methyl-2-methylsulfanyl-1H-benzoimidazole 1-methyl-2-methylsulfanylbenzimidazole 1-methyl-2-methylthiobenzimidazole AC1L9A3T AKOS001450894 AMBSCPOD_06/0194 Benzimidazole,1-methyl-2-(methylthio)- (6CI,7CI) CHEMBL223968 Enamine_005875 HMS1410L01 IDI1_008110 MCULE-6753455459 MOLPORT-002-894-033 NCIOPEN2_008763 WXOHRQAMBKXWME-UHFFFAOYSA-N ZINC1042135; View all

1.3 CAS No.: 4344-61-0

1.4 CID: 415665

1.5 Molecular Formula: C9H10N2S (isomer)

1.6 Inchi: InChI=1S/C9H10N2S/c1-11-8-6-4-3-5-7(8)10-9(11)12-2/h3-6H,1-2H3

1.7 InChIkey: WXOHRQAMBKXWME-UHFFFAOYSA-N

1.8 Canonical Smiles: CN1C2=CC=CC=C2N=C1SC

1.9 Isomers Smiles: CN1C2=CC=CC=C2N=C1SC

2. Properties

2.1 PSA: 43.12000

2.1 logP: 2.29520

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. Synthesis Route

4344-61-0Total: 3 Synthesis Route

583-39-1 423 Suppliers

77-78-1 91 Suppliers

7152-24-1 12 Suppliers

4344-61-0

Literatures:
Chemische Berichte, , vol. 90, p. 2852,2854
Yield: null

134469-07-1 4 Suppliers

616-38-6 256 Suppliers

7152-24-1 12 Suppliers

4344-61-0

Literatures:
Phosphorus, Sulfur and Silicon and the Related Elements, , vol. 186, # 1 p. 31 - 37
Yield: ~44%

186581-53-3

583-39-1 423 Suppliers

60-29-7

555-31-7 216 Suppliers

7152-24-1 12 Suppliers

4344-61-0

3418-46-0

Literatures:
Chemische Berichte, , vol. 90, p. 2852,2854
Yield: null

5. Computational chemical data

Molecular Weight: 178.253g/mol
Molecular Formula: C₉H₁₀N₂S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 178.05646950
Monoisotopic Mass: 178.05646950
Complexity: 163
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 43.1
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBzAABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQAAAAACAiBFgSz0LcMEAigASRiZACC0C1hEqAJ2CA4dJiIaKLAmZGUIAhogAJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

7. Realated Product Infomation

7152-24-1 2-(METHYLTHIO)BENZIMIDAZOLE

27582-09-8 Benzimidazole, 1-methyl-5-(methylthio)- (8CI)

36000-20-1 1H-Benzimidazole,2-[(methylthio)methyl]-(9CI)

170116-49-1 1H-Benzimidazole,4-methyl-2-(methylthio)-(9CI)

637322-92-0 1H-Benzimidazole,5-methyl-2-(methylthio)-(9CI)

205314-27-8 1H-Benzimidazole,1-methyl-2-[(methylthio)methyl]-(9CI)

159598-38-6 1H-Benzimidazole,5-methyl-2-[(methylthio)methyl]-(9CI)

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