S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate

C13H9Cl2NOS — CID 2800038

IUPACS-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate
SMILESCc1ccc(SC(=O)c2cc(Cl)cnc2Cl)cc1
InChIInChI=1S/C13H9Cl2NOS/c1-8-2-4-10(5-3-8)18-13(17)11-6-9(14)7-16-12(11)15/h2-7H,1H3
InChIKeyYNFRFBZLYSIVLV-UHFFFAOYSA-N
MW298.19 g/mol
LogP4.63
Rot. Bonds2

About S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate

S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate (PubChem CID 2800038) has the molecular formula C13H9Cl2NOS and a molecular weight of 298.19 g/mol. Its IUPAC name is S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate
PubChem CID2800038
Molecular FormulaC13H9Cl2NOS
Molecular Weight298.19 g/mol
Exact Mass296.98
IUPAC NameS-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate
SMILESCc1ccc(SC(=O)c2cc(Cl)cnc2Cl)cc1
InChIInChI=1S/C13H9Cl2NOS/c1-8-2-4-10(5-3-8)18-13(17)11-6-9(14)7-16-12(11)15/h2-7H,1H3
InChIKeyYNFRFBZLYSIVLV-UHFFFAOYSA-N
XLogP4.63
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 54.63
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'}

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Related Compounds

N-carbamoyl-2,5-dichloro-N-(4-methylphenyl)pyridine-3-carboxamide
CID 154825023
S-(4-methylphenyl) 2-chloropyridine-4-carbothioate
CID 2800348
S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate
CID 19648178
S-(4-chlorophenyl) 4-chloro-2-methylsulfonylpyrimidine-5-carbothioate
CID 73254093
2,5-dichloro-N-(2-methylphenyl)pyridine-3-carboxamide
CID 2800027
propan-2-yl 2,5-dichloropyridine-3-carboxylate
CID 133060065
5-chloro-3-fluoro-2-(4-methylphenyl)sulfanylpyridine
CID 79733940
3-bromo-5-chloro-2-(4-methylphenyl)sulfanylpyridine
CID 114837889
S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
CID 2132141
S-(4-chlorophenyl) 2-phenoxypyridine-3-carbothioate
CID 2797684
S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
CID 101374803
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2377635

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate?
The IUPAC name of S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate (CID 2800038) is S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate is Cc1ccc(SC(=O)c2cc(Cl)cnc2Cl)cc1.
What is the InChIKey of S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate?
The InChIKey is YNFRFBZLYSIVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NOS/c1-8-2-4-10(5-3-8)18-13(17)11-6-9(14)7-16-12(11)15/h2-7H,1H3.
What are the key properties of S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate?
S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate has a molecular weight of 298.19 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2,5-dichloropyridine-3-carbothioate is sourced from PubChem (CID 2800038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).