S-(4-chlorophenyl) pyridine-2-carbothioate

C12H8ClNOS — CID 901068

IUPACS-(4-chlorophenyl) pyridine-2-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C12H8ClNOS/c13-9-4-6-10(7-5-9)16-12(15)11-3-1-2-8-14-11/h1-8H
InChIKeyRBNAZFJCKHTGFT-UHFFFAOYSA-N
MW249.72 g/mol
LogP3.67
Rot. Bonds2

About S-(4-chlorophenyl) pyridine-2-carbothioate

S-(4-chlorophenyl) pyridine-2-carbothioate (PubChem CID 901068) has the molecular formula C12H8ClNOS and a molecular weight of 249.72 g/mol. Its IUPAC name is S-(4-chlorophenyl) pyridine-2-carbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) pyridine-2-carbothioate
PubChem CID901068
Molecular FormulaC12H8ClNOS
Molecular Weight249.72 g/mol
Exact Mass249.00
IUPAC NameS-(4-chlorophenyl) pyridine-2-carbothioate
SMILESO=C(Sc1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C12H8ClNOS/c13-9-4-6-10(7-5-9)16-12(15)11-3-1-2-8-14-11/h1-8H
InChIKeyRBNAZFJCKHTGFT-UHFFFAOYSA-N
XLogP3.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) pyridine-2-carbothioate?
The IUPAC name of S-(4-chlorophenyl) pyridine-2-carbothioate (CID 901068) is S-(4-chlorophenyl) pyridine-2-carbothioate.
What is the SMILES notation for S-(4-chlorophenyl) pyridine-2-carbothioate?
The canonical SMILES for S-(4-chlorophenyl) pyridine-2-carbothioate is O=C(Sc1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of S-(4-chlorophenyl) pyridine-2-carbothioate?
The InChIKey is RBNAZFJCKHTGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNOS/c13-9-4-6-10(7-5-9)16-12(15)11-3-1-2-8-14-11/h1-8H.
What are the key properties of S-(4-chlorophenyl) pyridine-2-carbothioate?
S-(4-chlorophenyl) pyridine-2-carbothioate has a molecular weight of 249.72 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) pyridine-2-carbothioate is sourced from PubChem (CID 901068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).