3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid

C11H12N2O2S — CID 768220

IUPAC3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid
SMILESCn1c(=S)n(CCC(=O)O)c2ccccc21
InChIInChI=1S/C11H12N2O2S/c1-12-8-4-2-3-5-9(8)13(11(12)16)7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyMSSKJZNLJOAGRP-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.18
Rot. Bonds3

About 3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid

3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid (PubChem CID 768220) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid
PubChem CID768220
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid
SMILESCn1c(=S)n(CCC(=O)O)c2ccccc21
InChIInChI=1S/C11H12N2O2S/c1-12-8-4-2-3-5-9(8)13(11(12)16)7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyMSSKJZNLJOAGRP-UHFFFAOYSA-N
XLogP2.18
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid?
The IUPAC name of 3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid (CID 768220) is 3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid is Cn1c(=S)n(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid?
The InChIKey is MSSKJZNLJOAGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-12-8-4-2-3-5-9(8)13(11(12)16)7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid?
3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid has a molecular weight of 236.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-sulfanylidenebenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 768220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).