2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid

C10H8N2O3S — CID 57069961

IUPAC2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid
SMILESO=C(O)C(C(=O)S)c1nc2ccccc2[nH]1
InChIInChI=1S/C10H8N2O3S/c13-9(14)7(10(15)16)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyPDSCVDBVKKVXFG-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.19
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid

2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid (PubChem CID 57069961) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid
PubChem CID57069961
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid
SMILESO=C(O)C(C(=O)S)c1nc2ccccc2[nH]1
InChIInChI=1S/C10H8N2O3S/c13-9(14)7(10(15)16)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyPDSCVDBVKKVXFG-UHFFFAOYSA-N
XLogP1.19
TPSA83.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 2828965
(2R,3S)-3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 785137
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
2-[1-(1H-benzimidazol-2-yl)ethylamino]propanoic acid
CID 66173148
(2S)-2-(1H-benzimidazol-2-yl)-2-phenylacetamide
CID 69341417
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid
CID 142267067
[(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate
CID 126341294
1H-benzimidazole-2-carbothioic S-acid
CID 19781386
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol
CID 2772761
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanamide
CID 132781902

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid (CID 57069961) is 2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid is O=C(O)C(C(=O)S)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid?
The InChIKey is PDSCVDBVKKVXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c13-9(14)7(10(15)16)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid?
2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid has a molecular weight of 236.25 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid is sourced from PubChem (CID 57069961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).