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

C16H15ClN2OS2 — CID 3245806

IUPAC2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCS(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN2OS2/c1-11-7-12(2)19-16(15(11)8-18)21-10-22(20)9-13-3-5-14(17)6-4-13/h3-7H,9-10H2,1-2H3
InChIKeyNFQAAZRANRCRKV-UHFFFAOYSA-N
MW350.90 g/mol
LogP4.22
Rot. Bonds5

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

2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 3245806) has the molecular formula C16H15ClN2OS2 and a molecular weight of 350.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID3245806
Molecular FormulaC16H15ClN2OS2
Molecular Weight350.90 g/mol
Exact Mass350.03
IUPAC Name2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCS(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H15ClN2OS2/c1-11-7-12(2)19-16(15(11)8-18)21-10-22(20)9-13-3-5-14(17)6-4-13/h3-7H,9-10H2,1-2H3
InChIKeyNFQAAZRANRCRKV-UHFFFAOYSA-N
XLogP4.22
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.90
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 2055113
2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489
[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
2-(4-Chloro-benzylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 697581
2-{[2-(Benzylsulfonyl)ethyl]thio}-4,6-dimethylnicotinonitrile
CID 893857
2-({2-[(4-Chlorobenzyl)sulfonyl]ethyl}thio)-4,6-dimethylnicotinonitrile
CID 1160042
2-[(3-chlorobenzyl)sulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1773874
2-({[(4-Tert-butylphenyl)sulfinyl]methyl}thio)-4,6-dimethylnicotinonitrile
CID 3243590
2-{[(Benzylsulfanyl)methyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile
CID 4671147
6-Methyl-2-(methylsulfanyl)-4-styrylnicotinonitrile
CID 5708098
2-(Allylsulfanyl)-6-methyl-4-styrylnicotinonitrile
CID 5708099
3-(Benzylsulfonyl)-2-chloro-4,6-dimethylpyridine
CID 1479287

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 3245806) is 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCS(=O)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is NFQAAZRANRCRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS2/c1-11-7-12(2)19-16(15(11)8-18)21-10-22(20)9-13-3-5-14(17)6-4-13/h3-7H,9-10H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 350.90 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 3245806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).