3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine

C14H14ClNO2S — CID 1479287

IUPAC3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(Cl)n1
InChIInChI=1S/C14H14ClNO2S/c1-10-8-11(2)16-14(15)13(10)19(17,18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyOKJYBNQXEVKOEB-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.33
Rot. Bonds3

About 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine

3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine (PubChem CID 1479287) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine.

Molecular Properties

Compound Name3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine
PubChem CID1479287
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine
SMILESCc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(Cl)n1
InChIInChI=1S/C14H14ClNO2S/c1-10-8-11(2)16-14(15)13(10)19(17,18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyOKJYBNQXEVKOEB-UHFFFAOYSA-N
XLogP3.33
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4,6-Dimethyl-3-(methylsulfonyl)-2-(propylsulfanyl)pyridine
CID 3507696
2-Chloro-3-[(4-fluoro-2-methylphenyl)sulfonyl]-4,6-dimethylpyridine
CID 1476563
N-(2-chloro-4,6-dimethylpyridin-3-yl)-4-methylbenzenesulfonamide
CID 684357
2-({2-[(4-Chlorobenzyl)sulfonyl]ethyl}thio)-4,6-dimethylnicotinonitrile
CID 1160042
2-Chloro-3-[(4-chloro-2-methylphenyl)sulfonyl]-4,6-dimethylpyridine
CID 1471035
3-(Benzenesulfonyl)-2-chloro-4,6-dimethylpyridine
CID 1486628
2-(Isobutylsulfanyl)-4,6-dimethyl-3-[(2-methylphenyl)sulfonyl]pyridine
CID 1487304
2-Chloro-3-[(3-chlorophenyl)sulfonyl]-4,6-dimethylpyridine
CID 1488384
2-Chloro-3-[(2,6-dimethylphenyl)sulfonyl]-4,6-dimethylpyridine
CID 1488511
4,6-Dimethyl-3-[(2-methylphenyl)sulfonyl]-2-(propylsulfanyl)pyridine
CID 2768947
2-(Ethylsulfanyl)-4,6-dimethyl-3-[(2-methylphenyl)sulfonyl]pyridine
CID 2768958
2-({[(4-Chlorobenzyl)sulfinyl]methyl}thio)-4,6-dimethylnicotinonitrile
CID 3245806

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine?
The IUPAC name of 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine (CID 1479287) is 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine.
What is the SMILES notation for 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine?
The canonical SMILES for 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine is Cc1cc(C)c(S(=O)(=O)Cc2ccccc2)c(Cl)n1.
What is the InChIKey of 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine?
The InChIKey is OKJYBNQXEVKOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-10-8-11(2)16-14(15)13(10)19(17,18)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine?
3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine has a molecular weight of 295.79 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-2-chloro-4,6-dimethylpyridine is sourced from PubChem (CID 1479287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).