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

C11H12N2O2S — CID 3811774

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid
SMILESCC(SCC(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C11H12N2O2S/c1-7(16-6-10(14)15)11-12-8-4-2-3-5-9(8)13-11/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)
InChIKeySKZXSCCVUYPMDS-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.44
Rot. Bonds4

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

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid (PubChem CID 3811774) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid
PubChem CID3811774
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid
SMILESCC(SCC(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C11H12N2O2S/c1-7(16-6-10(14)15)11-12-8-4-2-3-5-9(8)13-11/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)
InChIKeySKZXSCCVUYPMDS-UHFFFAOYSA-N
XLogP2.44
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid (CID 3811774) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid is CC(SCC(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid?
The InChIKey is SKZXSCCVUYPMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7(16-6-10(14)15)11-12-8-4-2-3-5-9(8)13-11/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid has a molecular weight of 236.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 3811774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).