methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate

C17H16N2O2S — CID 3849497

IUPACmethyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate
SMILESCOC(=O)Cn1c(SCc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H16N2O2S/c1-21-16(20)11-19-15-10-6-5-9-14(15)18-17(19)22-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyQHODMFAMCLVWLT-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate

methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate (PubChem CID 3849497) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate
PubChem CID3849497
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Namemethyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate
SMILESCOC(=O)Cn1c(SCc2ccccc2)nc2ccccc21
InChIInChI=1S/C17H16N2O2S/c1-21-16(20)11-19-15-10-6-5-9-14(15)18-17(19)22-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyQHODMFAMCLVWLT-UHFFFAOYSA-N
XLogP3.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate?
The IUPAC name of methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate (CID 3849497) is methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate?
The canonical SMILES for methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate is COC(=O)Cn1c(SCc2ccccc2)nc2ccccc21.
What is the InChIKey of methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate?
The InChIKey is QHODMFAMCLVWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-16(20)11-19-15-10-6-5-9-14(15)18-17(19)22-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate?
methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate has a molecular weight of 312.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzylsulfanylbenzimidazol-1-yl)acetate is sourced from PubChem (CID 3849497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).