2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine

C13H12ClNO2S2 — CID 79040430

IUPAC2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine
SMILESCS(=O)(=O)c1ccc(SCc2cccc(Cl)n2)cc1
InChIInChI=1S/C13H12ClNO2S2/c1-19(16,17)12-7-5-11(6-8-12)18-9-10-3-2-4-13(14)15-10/h2-8H,9H2,1H3
InChIKeyDUCAASCSJOEDKE-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.43
Rot. Bonds4

About 2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine

2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine (PubChem CID 79040430) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine
PubChem CID79040430
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Name2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine
SMILESCS(=O)(=O)c1ccc(SCc2cccc(Cl)n2)cc1
InChIInChI=1S/C13H12ClNO2S2/c1-19(16,17)12-7-5-11(6-8-12)18-9-10-3-2-4-13(14)15-10/h2-8H,9H2,1H3
InChIKeyDUCAASCSJOEDKE-UHFFFAOYSA-N
XLogP3.43
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine?
The IUPAC name of 2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine (CID 79040430) is 2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine.
What is the SMILES notation for 2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine?
The canonical SMILES for 2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine is CS(=O)(=O)c1ccc(SCc2cccc(Cl)n2)cc1.
What is the InChIKey of 2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine?
The InChIKey is DUCAASCSJOEDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c1-19(16,17)12-7-5-11(6-8-12)18-9-10-3-2-4-13(14)15-10/h2-8H,9H2,1H3.
What are the key properties of 2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine?
2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine has a molecular weight of 313.83 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-methylsulfonylphenyl)sulfanylmethyl]pyridine is sourced from PubChem (CID 79040430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).