3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid

C10H10N2O2S — CID 14453587

IUPAC3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
SMILESO=C(O)CCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C10H10N2O2S/c13-9(14)5-6-12-8-4-2-1-3-7(8)11-10(12)15/h1-4H,5-6H2,(H,11,15)(H,13,14)
InChIKeyYVHAVWLNPPSAOG-UHFFFAOYSA-N
MW222.27 g/mol
LogP2.17
Rot. Bonds3

About 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid

3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid (PubChem CID 14453587) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
PubChem CID14453587
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
SMILESO=C(O)CCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C10H10N2O2S/c13-9(14)5-6-12-8-4-2-1-3-7(8)11-10(12)15/h1-4H,5-6H2,(H,11,15)(H,13,14)
InChIKeyYVHAVWLNPPSAOG-UHFFFAOYSA-N
XLogP2.17
TPSA58.02 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 ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid (CID 14453587) is 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid is O=C(O)CCn1c(=S)[nH]c2ccccc21.
What is the InChIKey of 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid?
The InChIKey is YVHAVWLNPPSAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c13-9(14)5-6-12-8-4-2-1-3-7(8)11-10(12)15/h1-4H,5-6H2,(H,11,15)(H,13,14).
What are the key properties of 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid?
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid has a molecular weight of 222.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 14453587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).