4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide

C11H13NO2S — CID 167530389

IUPAC4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide
SMILESCN(CCS)C(=O)c1ccc(C=O)cc1
InChIInChI=1S/C11H13NO2S/c1-12(6-7-15)11(14)10-4-2-9(8-13)3-5-10/h2-5,8,15H,6-7H2,1H3
InChIKeyQWNZTSSYNZIANR-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.50
Rot. Bonds4

About 4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide

4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide (PubChem CID 167530389) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide.

Molecular Properties

Compound Name4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide
PubChem CID167530389
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide
SMILESCN(CCS)C(=O)c1ccc(C=O)cc1
InChIInChI=1S/C11H13NO2S/c1-12(6-7-15)11(14)10-4-2-9(8-13)3-5-10/h2-5,8,15H,6-7H2,1H3
InChIKeyQWNZTSSYNZIANR-UHFFFAOYSA-N
XLogP1.50
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide?
The IUPAC name of 4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide (CID 167530389) is 4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide.
What is the SMILES notation for 4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide?
The canonical SMILES for 4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide is CN(CCS)C(=O)c1ccc(C=O)cc1.
What is the InChIKey of 4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide?
The InChIKey is QWNZTSSYNZIANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-12(6-7-15)11(14)10-4-2-9(8-13)3-5-10/h2-5,8,15H,6-7H2,1H3.
What are the key properties of 4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide?
4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide has a molecular weight of 223.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide is sourced from PubChem (CID 167530389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).