2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid

C10H10N2O2S — CID 591299

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
SMILESCC(Sc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C10H10N2O2S/c1-6(9(13)14)15-10-11-7-4-2-3-5-8(7)12-10/h2-6H,1H3,(H,11,12)(H,13,14)
InChIKeyBPGKQRFDAPZJPQ-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.13
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid

2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid (PubChem CID 591299) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
PubChem CID591299
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
SMILESCC(Sc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C10H10N2O2S/c1-6(9(13)14)15-10-11-7-4-2-3-5-8(7)12-10/h2-6H,1H3,(H,11,12)(H,13,14)
InChIKeyBPGKQRFDAPZJPQ-UHFFFAOYSA-N
XLogP2.13
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 1322191
N'-[(2R)-2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]benzohydrazide
CID 40520069
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 36688844
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
CID 70493776
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-methylpropanamide
CID 7756102
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylpropanamide
CID 2627561
2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 650588
2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-propan-2-ylphenyl)propanamide
CID 7756121

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid (CID 591299) is 2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid is CC(Sc1nc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
The InChIKey is BPGKQRFDAPZJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-6(9(13)14)15-10-11-7-4-2-3-5-8(7)12-10/h2-6H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid has a molecular weight of 222.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 591299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).