3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid

C12H12N2O2S — CID 24702232

IUPAC3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCn1ccnc1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2S/c1-14-6-5-13-12(14)17-8-9-3-2-4-10(7-9)11(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyVHYNJMKIKLDOAF-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.41
Rot. Bonds4

About 3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid

3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 24702232) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID24702232
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCn1ccnc1SCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2S/c1-14-6-5-13-12(14)17-8-9-3-2-4-10(7-9)11(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyVHYNJMKIKLDOAF-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid (CID 24702232) is 3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid is Cn1ccnc1SCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is VHYNJMKIKLDOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-14-6-5-13-12(14)17-8-9-3-2-4-10(7-9)11(15)16/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid?
3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 248.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 24702232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).