2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid

C11H12N2O2S — CID 675052

IUPAC2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid
SMILESCCSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C11H12N2O2S/c1-2-16-11-12-8-5-3-4-6-9(8)13(11)7-10(14)15/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyXKQRRVQMZXKVOH-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.23
Rot. Bonds4

About 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid

2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid (PubChem CID 675052) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid
PubChem CID675052
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid
SMILESCCSc1nc2ccccc2n1CC(=O)O
InChIInChI=1S/C11H12N2O2S/c1-2-16-11-12-8-5-3-4-6-9(8)13(11)7-10(14)15/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyXKQRRVQMZXKVOH-UHFFFAOYSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid (CID 675052) is 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid is CCSc1nc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid?
The InChIKey is XKQRRVQMZXKVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-16-11-12-8-5-3-4-6-9(8)13(11)7-10(14)15/h3-6H,2,7H2,1H3,(H,14,15).
What are the key properties of 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid?
2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid has a molecular weight of 236.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylbenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 675052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).