2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid

C17H16N2O2S — CID 810849

IUPAC2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H16N2O2S/c20-16(21)12-19-15-9-5-4-8-14(15)18-17(19)22-11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
InChIKeyXPEGWWFFVVCBFO-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.46
Rot. Bonds6

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

2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid (PubChem CID 810849) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid
PubChem CID810849
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H16N2O2S/c20-16(21)12-19-15-9-5-4-8-14(15)18-17(19)22-11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
InChIKeyXPEGWWFFVVCBFO-UHFFFAOYSA-N
XLogP3.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid (CID 810849) is 2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(SCCc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid?
The InChIKey is XPEGWWFFVVCBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-16(21)12-19-15-9-5-4-8-14(15)18-17(19)22-11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21).
What are the key properties of 2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid?
2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid has a molecular weight of 312.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylethylsulfanyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 810849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).