1-(Naphthalen-2-ylsulfonyl)-1H-benzimidazole-2-thiol
- Iupac Name：3-naphthalen-2-ylsulfonyl-1H-benzimidazole-2-thione
- CAS No.: 1351382-35-8
- Molecular Weight：340.42
- Modify Date.: 2023-03-13 15:49
1. Names and Identifiers
- 1.1 Name
- 1-(Naphthalen-2-ylsulfonyl)-1H-benzimidazole-2-thiol
- 1.2 Synonyms
1-(2-Naphthylsulfonyl)-1,3-dihydro-2H-benzimidazole-2-thione 1-(Naphthalene-2-sulfonyl)-1H-benzoimidazole-2-thiol 2H-Benzimidazole-2-thione, 1,3-dihydro-1-(2-naphthalenylsulfonyl)- H6166 mfcd20492077 ZINC72210125
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- 1.3 CAS No.
- 1351382-35-8
- 1.4 CID
- 56923578
- 1.5 Molecular Formula
- C17H12N2O2S2 (isomer)
- 1.6 Inchi
- InChI=1S/C17H12N2O2S2/c20-23(21,14-10-9-12-5-1-2-6-13(12)11-14)19-16-8-4-3-7-15(16)18-17(19)22/h1-11H,(H,18,22)
- 1.7 InChIkey
- KWEBFWVDPNMMTB-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- O=S(=O)(N1C(=S)NC2=CC=CC=C12)C1=CC=C2C=CC=CC2=C1
- 1.9 Isomers Smiles
- C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N3C4=CC=CC=C4NC3=S
2. Properties
- 2.1 Density
- 1.4±0.1 g/cm3 (Predicted)
- 2.1 Boiling point
- 590.5±33.0 °C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.733 (Predicted)
- 2.1 Flash Point
- 310.9±25.4 °C (Predicted)
- 2.1 logP
- 4.98 (Predicted)
3. Computational chemical data
- Molecular Weight: 340.42g/mol
- Molecular Formula: C17H12N2O2S2
- Compound Is Canonicalized: True
- XLogP3-AA: 3.7
- Exact Mass: 340.03401998
- Monoisotopic Mass: 340.03401998
- Complexity: 572
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 89.9
- Heavy Atom Count: 23
- 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: AAADccB7MABgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFjBVAAAHAQQQAAADAiBWAAxwcLAAAKEAiRCQHDCABAhAgkIiBgAdIiIYCLAkZGUIAhokAJIyCcQgIAOkAAAgAAQACAgAAEAACAAQAAAAAAAAA==
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