4-chloro-2-pyridin-2-ylsulfanylbenzoic acid

C12H8ClNO2S — CID 63083040

IUPAC4-chloro-2-pyridin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Sc1ccccn1
InChIInChI=1S/C12H8ClNO2S/c13-8-4-5-9(12(15)16)10(7-8)17-11-3-1-2-6-14-11/h1-7H,(H,15,16)
InChIKeyHWFGNNCUVZIVLB-UHFFFAOYSA-N
MW265.72 g/mol
LogP3.58
Rot. Bonds3

About 4-chloro-2-pyridin-2-ylsulfanylbenzoic acid

4-chloro-2-pyridin-2-ylsulfanylbenzoic acid (PubChem CID 63083040) has the molecular formula C12H8ClNO2S and a molecular weight of 265.72 g/mol. Its IUPAC name is 4-chloro-2-pyridin-2-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-pyridin-2-ylsulfanylbenzoic acid
PubChem CID63083040
Molecular FormulaC12H8ClNO2S
Molecular Weight265.72 g/mol
Exact Mass265.00
IUPAC Name4-chloro-2-pyridin-2-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Sc1ccccn1
InChIInChI=1S/C12H8ClNO2S/c13-8-4-5-9(12(15)16)10(7-8)17-11-3-1-2-6-14-11/h1-7H,(H,15,16)
InChIKeyHWFGNNCUVZIVLB-UHFFFAOYSA-N
XLogP3.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-pyridin-2-ylsulfanylbenzaldehyde
CID 114863609
5-fluoro-2-pyridin-2-ylsulfanylbenzoic acid
CID 63674183
2-phenyl-4-pyridin-2-ylsulfanylbenzoic acid
CID 23436249
2-pyridin-2-ylsulfanyl-5-(trifluoromethyl)benzoic acid
CID 62702784
N-[(4-chloro-2-pyridin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864071
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
4-chloro-2-(3,4-difluorophenyl)sulfanylbenzoic acid
CID 63083044
5-chloro-2-(N-propanoyl-3-pyridin-2-ylsulfanylanilino)benzoic acid
CID 69188871
6-methyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62702619
2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 69044270
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63513169
4-chloro-2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 55181565

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-pyridin-2-ylsulfanylbenzoic acid?
The IUPAC name of 4-chloro-2-pyridin-2-ylsulfanylbenzoic acid (CID 63083040) is 4-chloro-2-pyridin-2-ylsulfanylbenzoic acid.
What is the SMILES notation for 4-chloro-2-pyridin-2-ylsulfanylbenzoic acid?
The canonical SMILES for 4-chloro-2-pyridin-2-ylsulfanylbenzoic acid is O=C(O)c1ccc(Cl)cc1Sc1ccccn1.
What is the InChIKey of 4-chloro-2-pyridin-2-ylsulfanylbenzoic acid?
The InChIKey is HWFGNNCUVZIVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2S/c13-8-4-5-9(12(15)16)10(7-8)17-11-3-1-2-6-14-11/h1-7H,(H,15,16).
What are the key properties of 4-chloro-2-pyridin-2-ylsulfanylbenzoic acid?
4-chloro-2-pyridin-2-ylsulfanylbenzoic acid has a molecular weight of 265.72 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-pyridin-2-ylsulfanylbenzoic acid is sourced from PubChem (CID 63083040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).