5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid

C12H9ClN2O2S — CID 105369012

IUPAC5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid
SMILESCc1ccc(Sc2ncncc2Cl)cc1C(=O)O
InChIInChI=1S/C12H9ClN2O2S/c1-7-2-3-8(4-9(7)12(16)17)18-11-10(13)5-14-6-15-11/h2-6H,1H3,(H,16,17)
InChIKeyQEXKEEOBPRSNLD-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.29
Rot. Bonds3

About 5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid

5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid (PubChem CID 105369012) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid
PubChem CID105369012
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid
SMILESCc1ccc(Sc2ncncc2Cl)cc1C(=O)O
InChIInChI=1S/C12H9ClN2O2S/c1-7-2-3-8(4-9(7)12(16)17)18-11-10(13)5-14-6-15-11/h2-6H,1H3,(H,16,17)
InChIKeyQEXKEEOBPRSNLD-UHFFFAOYSA-N
XLogP3.29
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]benzoic acid
CID 114598476
5-(5-chloropyrimidin-4-yl)sulfanylfuran-2-carboxylic acid
CID 105368993
2-chloro-5-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]benzoic acid
CID 114570716
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
5-(dimethylaminosulfanyl)-2-methylbenzoic acid
CID 162730846
2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid
CID 107112700
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid
CID 106993416
2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid
CID 114788767
6-(4-tert-butylphenyl)sulfanyl-5-chloropyridine-3-carboxylic acid
CID 43153071
2-chloro-5-furo[3,2-c]pyridin-4-ylsulfanylbenzoic acid
CID 106535045
5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
CID 113451989
5-amino-6-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid
CID 81438970

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid?
The IUPAC name of 5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid (CID 105369012) is 5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid.
What is the SMILES notation for 5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid?
The canonical SMILES for 5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid is Cc1ccc(Sc2ncncc2Cl)cc1C(=O)O.
What is the InChIKey of 5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid?
The InChIKey is QEXKEEOBPRSNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c1-7-2-3-8(4-9(7)12(16)17)18-11-10(13)5-14-6-15-11/h2-6H,1H3,(H,16,17).
What are the key properties of 5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid?
5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid has a molecular weight of 280.74 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloropyrimidin-4-yl)sulfanyl-2-methylbenzoic acid is sourced from PubChem (CID 105369012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).