2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C17H17ClN2O2S2 — CID 1160042

IUPAC2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H17ClN2O2S2/c1-12-9-13(2)20-17(16(12)10-19)23-7-8-24(21,22)11-14-3-5-15(18)6-4-14/h3-6,9H,7-8,11H2,1-2H3
InChIKeySVVNUCITHPDVCV-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.93
Rot. Bonds6

About 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1160042) has the molecular formula C17H17ClN2O2S2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1160042
Molecular FormulaC17H17ClN2O2S2
Molecular Weight380.92 g/mol
Exact Mass380.04
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H17ClN2O2S2/c1-12-9-13(2)20-17(16(12)10-19)23-7-8-24(21,22)11-14-3-5-15(18)6-4-14/h3-6,9H,7-8,11H2,1-2H3
InChIKeySVVNUCITHPDVCV-UHFFFAOYSA-N
XLogP3.93
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 1160042) is 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is SVVNUCITHPDVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S2/c1-12-9-13(2)20-17(16(12)10-19)23-7-8-24(21,22)11-14-3-5-15(18)6-4-14/h3-6,9H,7-8,11H2,1-2H3.
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 380.92 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfonyl]ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1160042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).