2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid

C12H10N2O2S — CID 62699326

IUPAC2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCc1ncccn1
InChIInChI=1S/C12H10N2O2S/c15-12(16)9-4-1-2-5-10(9)17-8-11-13-6-3-7-14-11/h1-7H,8H2,(H,15,16)
InChIKeyYGXIBLXNJHHODS-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.47
Rot. Bonds4

About 2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid

2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid (PubChem CID 62699326) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
PubChem CID62699326
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCc1ncccn1
InChIInChI=1S/C12H10N2O2S/c15-12(16)9-4-1-2-5-10(9)17-8-11-13-6-3-7-14-11/h1-7H,8H2,(H,15,16)
InChIKeyYGXIBLXNJHHODS-UHFFFAOYSA-N
XLogP2.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-[(5-bromo-2-pyridinyl)methylsulfanyl]benzoic acid
CID 104795999
2-[(2,6-difluorophenyl)methylsulfanyl]benzoic acid
CID 114929984
2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
CID 26608952
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
CID 43352332
4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol
CID 112596012
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]benzoic acid
CID 54881676
2-(2,2,2-trifluoroethylsulfanyl)benzoic acid
CID 16788843

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid (CID 62699326) is 2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccccc1SCc1ncccn1.
What is the InChIKey of 2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid?
The InChIKey is YGXIBLXNJHHODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-12(16)9-4-1-2-5-10(9)17-8-11-13-6-3-7-14-11/h1-7H,8H2,(H,15,16).
What are the key properties of 2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid?
2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid has a molecular weight of 246.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 62699326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).