2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid

C16H14N2O2S — CID 810847

IUPAC2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid
SMILESO=C(O)Cn1c(SCc2ccccc2)nc2ccccc21
InChIInChI=1S/C16H14N2O2S/c19-15(20)10-18-14-9-5-4-8-13(14)17-16(18)21-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKeyMRSJYQOUPBHILP-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.41
Rot. Bonds5

About 2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid

2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid (PubChem CID 810847) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid
PubChem CID810847
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid
SMILESO=C(O)Cn1c(SCc2ccccc2)nc2ccccc21
InChIInChI=1S/C16H14N2O2S/c19-15(20)10-18-14-9-5-4-8-13(14)17-16(18)21-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKeyMRSJYQOUPBHILP-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid (CID 810847) is 2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid is O=C(O)Cn1c(SCc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid?
The InChIKey is MRSJYQOUPBHILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15(20)10-18-14-9-5-4-8-13(14)17-16(18)21-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20).
What are the key properties of 2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid?
2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid has a molecular weight of 298.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanylbenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 810847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).