STOCK5S-98599

: Iupac Name：2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile; CAS No.: 371237-02-4; Molecular Weight：496.64; Modify Date.: 2018-07-03 15:10

1. Names and Identifiers

: 1.1 Name; STOCK5S-98599; 1.2 Synonyms; 2-(3-butylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile 2-{[3-(butane-1-sulfonyl)-2-hydroxypropyl]sulfanyl}-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile 2-{[3-(butylsulfonyl)-2-hydroxypropyl]sulfanyl}-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile 2-{[3-(butylsulfonyl)-2-hydroxypropyl]thio}-6-(4-methoxyphenyl)-4-phenylnicotinonitrile AC1MNGZB AKOS001635915 AKOS022002400 MCULE-1775964500 MOLPORT-002-659-074 MOLPORT-006-805-480 sr-01000489288 SR-01000489288-1 STK864217; View all

1.6 Inchi: InChI=1S/C26H28N2O4S2/c1-3-4-14-34(30,31)18-21(29)17-33-26-24(16-27)23(19-8-6-5-7-9-19)15-25(28-26)20-10-12-22(32-2)13-11-20/h5-13,15,21,29H,3-4,14,17-18H2,1-2H3

1.8 Canonical Smiles: CCCCS(=O)(=O)CC(CSC1=C(C(=CC(=N1)C2=CC=C(C=C2)OC)C3=CC=CC=C3)C#N)O

1.9 Isomers Smiles: CCCCS(=O)(=O)CC(CSC1=C(C(=CC(=N1)C2=CC=C(C=C2)OC)C3=CC=CC=C3)C#N)O

2. Computational chemical data

Molecular Weight: 496.64g/mol
Molecular Formula: C₂₆H₂₈N₂O₄S₂
Compound Is Canonicalized: True
XLogP3-AA: 4.7
Exact Mass: 496.14904973
Monoisotopic Mass: 496.14904973
Complexity: 749
Rotatable Bond Count: 11
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 7
Topological Polar Surface Area: 134
Heavy Atom Count: 34
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7OABgAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQACAAADByl3gKyh5IIFgqwByRiRHDi2CBhKjAImDA2bJgMtuLksZuEMChkwBHo6A+Q0OMOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

4. Realated Product Infomation

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