2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid

C12H14N2O2S — CID 82337258

IUPAC2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
SMILESCC(SCCc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C12H14N2O2S/c1-8(12(15)16)17-7-6-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJYLMAORDFXUSDD-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.31
Rot. Bonds5

About 2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid

2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid (PubChem CID 82337258) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
PubChem CID82337258
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
SMILESCC(SCCc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C12H14N2O2S/c1-8(12(15)16)17-7-6-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyJYLMAORDFXUSDD-UHFFFAOYSA-N
XLogP2.31
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid
CID 82337261
2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
CID 43352484
(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 61136264
2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43353591
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
2-(2-decylsulfanylethyl)-1H-benzimidazole
CID 139610484
4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid
CID 12789249
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
2-(1H-benzimidazol-2-yl)ethyl-trihydroxyphosphanium
CID 70879958
2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole
CID 14761294
2-docosyl-1H-benzimidazole
CID 141189761

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid (CID 82337258) is 2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid is CC(SCCc1nc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid?
The InChIKey is JYLMAORDFXUSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8(12(15)16)17-7-6-11-13-9-4-2-3-5-10(9)14-11/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid?
2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid has a molecular weight of 250.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 82337258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).