S-(4-methylphenyl) 2-chloropyridine-4-carbothioate

C13H10ClNOS — CID 2800348

IUPACS-(4-methylphenyl) 2-chloropyridine-4-carbothioate
SMILESCc1ccc(SC(=O)c2ccnc(Cl)c2)cc1
InChIInChI=1S/C13H10ClNOS/c1-9-2-4-11(5-3-9)17-13(16)10-6-7-15-12(14)8-10/h2-8H,1H3
InChIKeyJJKUEWFMTPJZQH-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.98
Rot. Bonds2

About S-(4-methylphenyl) 2-chloropyridine-4-carbothioate

S-(4-methylphenyl) 2-chloropyridine-4-carbothioate (PubChem CID 2800348) has the molecular formula C13H10ClNOS and a molecular weight of 263.75 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-chloropyridine-4-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-chloropyridine-4-carbothioate
PubChem CID2800348
Molecular FormulaC13H10ClNOS
Molecular Weight263.75 g/mol
Exact Mass263.02
IUPAC NameS-(4-methylphenyl) 2-chloropyridine-4-carbothioate
SMILESCc1ccc(SC(=O)c2ccnc(Cl)c2)cc1
InChIInChI=1S/C13H10ClNOS/c1-9-2-4-11(5-3-9)17-13(16)10-6-7-15-12(14)8-10/h2-8H,1H3
InChIKeyJJKUEWFMTPJZQH-UHFFFAOYSA-N
XLogP3.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(4-methylphenyl) 2-chloropyridine-4-carbothioate with MolForge

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

Launch Full Analysis

Related Compounds

S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
CID 2132141
S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate
CID 2800038
1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
CID 24723731
(E)-3-(4-tert-butylphenyl)-3-(2-chloro-4-pyridinyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 150043140
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887941
1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one
CID 140967080
1-(2-chloro-4-pyridinyl)-2-(methylamino)ethanone
CID 82655374
1-(2-chloro-4-pyridinyl)-2-ethylbutan-1-one
CID 24723737
2-chloro-N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 46988777
(2-chloro-4-pyridinyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752678
2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid
CID 43166621

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-chloropyridine-4-carbothioate?
The IUPAC name of S-(4-methylphenyl) 2-chloropyridine-4-carbothioate (CID 2800348) is S-(4-methylphenyl) 2-chloropyridine-4-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 2-chloropyridine-4-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 2-chloropyridine-4-carbothioate is Cc1ccc(SC(=O)c2ccnc(Cl)c2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-chloropyridine-4-carbothioate?
The InChIKey is JJKUEWFMTPJZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNOS/c1-9-2-4-11(5-3-9)17-13(16)10-6-7-15-12(14)8-10/h2-8H,1H3.
What are the key properties of S-(4-methylphenyl) 2-chloropyridine-4-carbothioate?
S-(4-methylphenyl) 2-chloropyridine-4-carbothioate has a molecular weight of 263.75 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-chloropyridine-4-carbothioate is sourced from PubChem (CID 2800348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).