2-methylsulfanylpyridine-3-carbonyl chloride

C7H6ClNOS — CID 2774517

IUPAC2-methylsulfanylpyridine-3-carbonyl chloride
SMILESCSc1ncccc1C(=O)Cl
InChIInChI=1S/C7H6ClNOS/c1-11-7-5(6(8)10)3-2-4-9-7/h2-4H,1H3
InChIKeyOCEMBWMMHUSVMT-UHFFFAOYSA-N
MW187.65 g/mol
LogP2.18
Rot. Bonds2

About 2-methylsulfanylpyridine-3-carbonyl chloride

2-methylsulfanylpyridine-3-carbonyl chloride (PubChem CID 2774517) has the molecular formula C7H6ClNOS and a molecular weight of 187.65 g/mol. Its IUPAC name is 2-methylsulfanylpyridine-3-carbonyl chloride.

Molecular Properties

Compound Name2-methylsulfanylpyridine-3-carbonyl chloride
PubChem CID2774517
Molecular FormulaC7H6ClNOS
Molecular Weight187.65 g/mol
Exact Mass186.99
IUPAC Name2-methylsulfanylpyridine-3-carbonyl chloride
SMILESCSc1ncccc1C(=O)Cl
InChIInChI=1S/C7H6ClNOS/c1-11-7-5(6(8)10)3-2-4-9-7/h2-4H,1H3
InChIKeyOCEMBWMMHUSVMT-UHFFFAOYSA-N
XLogP2.18
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.65
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 2-methylsulfanylpyridine-3-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylpyridine-3-carbonyl chloride?
The IUPAC name of 2-methylsulfanylpyridine-3-carbonyl chloride (CID 2774517) is 2-methylsulfanylpyridine-3-carbonyl chloride.
What is the SMILES notation for 2-methylsulfanylpyridine-3-carbonyl chloride?
The canonical SMILES for 2-methylsulfanylpyridine-3-carbonyl chloride is CSc1ncccc1C(=O)Cl.
What is the InChIKey of 2-methylsulfanylpyridine-3-carbonyl chloride?
The InChIKey is OCEMBWMMHUSVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNOS/c1-11-7-5(6(8)10)3-2-4-9-7/h2-4H,1H3.
What are the key properties of 2-methylsulfanylpyridine-3-carbonyl chloride?
2-methylsulfanylpyridine-3-carbonyl chloride has a molecular weight of 187.65 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylpyridine-3-carbonyl chloride is sourced from PubChem (CID 2774517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).