3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid

C10H10N2O2S — CID 720877

IUPAC3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
SMILESO=C(O)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C10H10N2O2S/c13-9(14)5-6-15-10-11-7-3-1-2-4-8(7)12-10/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKeyLUFHFCKOUJEWSY-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.13
Rot. Bonds4

About 3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid

3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid (PubChem CID 720877) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
PubChem CID720877
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
SMILESO=C(O)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C10H10N2O2S/c13-9(14)5-6-15-10-11-7-3-1-2-4-8(7)12-10/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKeyLUFHFCKOUJEWSY-UHFFFAOYSA-N
XLogP2.13
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

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4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
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3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
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3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
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4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
CID 79175690
4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-phenylphenyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid (CID 720877) is 3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid is O=C(O)CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
The InChIKey is LUFHFCKOUJEWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c13-9(14)5-6-15-10-11-7-3-1-2-4-8(7)12-10/h1-4H,5-6H2,(H,11,12)(H,13,14).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid?
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid has a molecular weight of 222.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 720877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).