3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C12H10N2O3S — CID 28914087

IUPAC3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H10N2O3S/c15-10-4-5-13-12(14-10)18-7-8-2-1-3-9(6-8)11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)
InChIKeyRGFZRJUNNIDELL-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.76
Rot. Bonds4

About 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 28914087) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID28914087
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H10N2O3S/c15-10-4-5-13-12(14-10)18-7-8-2-1-3-9(6-8)11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)
InChIKeyRGFZRJUNNIDELL-UHFFFAOYSA-N
XLogP1.76
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 106698582
4-fluoro-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 63098945
3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136684025
5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28914515
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 114012409
3-[(2-aminophenyl)sulfanylmethyl]benzoic acid
CID 61317411
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 63099284
3-[(6-ethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 28895719
3-[(3-cyano-6-oxo-4-phenyl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135188024
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 43425714

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 28914087) is 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2nccc(=O)[nH]2)c1.
What is the InChIKey of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is RGFZRJUNNIDELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-10-4-5-13-12(14-10)18-7-8-2-1-3-9(6-8)11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15).
What are the key properties of 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 262.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 28914087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).