3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid

C12H14N2O2S — CID 647924

IUPAC3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid
SMILESCCSc1nc2ccccc2n1CCC(=O)O
InChIInChI=1S/C12H14N2O2S/c1-2-17-12-13-9-5-3-4-6-10(9)14(12)8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyPPQRWDAQXQFDAT-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.62
Rot. Bonds5

About 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid

3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid (PubChem CID 647924) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid
PubChem CID647924
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid
SMILESCCSc1nc2ccccc2n1CCC(=O)O
InChIInChI=1S/C12H14N2O2S/c1-2-17-12-13-9-5-3-4-6-10(9)14(12)8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyPPQRWDAQXQFDAT-UHFFFAOYSA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic 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 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid (CID 647924) is 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid is CCSc1nc2ccccc2n1CCC(=O)O.
What is the InChIKey of 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid?
The InChIKey is PPQRWDAQXQFDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-17-12-13-9-5-3-4-6-10(9)14(12)8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid?
3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylbenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 647924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).