2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid

C12H12N2O2S — CID 5191058

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid
SMILESCn1ccnc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H12N2O2S/c1-14-8-7-13-12(14)17-10(11(15)16)9-5-3-2-4-6-9/h2-8,10H,1H3,(H,15,16)
InChIKeyOCAVFHDYHRSBOH-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.34
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid

2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid (PubChem CID 5191058) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid
PubChem CID5191058
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid
SMILESCn1ccnc1SC(C(=O)O)c1ccccc1
InChIInChI=1S/C12H12N2O2S/c1-14-8-7-13-12(14)17-10(11(15)16)9-5-3-2-4-6-9/h2-8,10H,1H3,(H,15,16)
InChIKeyOCAVFHDYHRSBOH-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid (CID 5191058) is 2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid is Cn1ccnc1SC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid?
The InChIKey is OCAVFHDYHRSBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-14-8-7-13-12(14)17-10(11(15)16)9-5-3-2-4-6-9/h2-8,10H,1H3,(H,15,16).
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid?
2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid has a molecular weight of 248.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 5191058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).