6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H19NO4S — CID 113494468

IUPAC6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCS(=O)CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-2-18(17)8-7-13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,9-10H,2,5-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyBKHZPYNVEBCZCC-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.54
Rot. Bonds6

About 6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 113494468) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID113494468
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCS(=O)CCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H19NO4S/c1-2-18(17)8-7-13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,9-10H,2,5-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyBKHZPYNVEBCZCC-UHFFFAOYSA-N
XLogP0.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
(1S,6R)-6-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114187408
6-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114187412
6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic Acid
CID 5058863
6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic Acid
CID 5122769
6-[(2-Oxothiolan-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18877471
6-(1-Sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
CID 139938287
4-Methyl-6-(1-sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
CID 139938291
4-Methyl-6-(1-sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
CID 139938292
6-(1-Sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
CID 139938308
6-(3-Sulfanylpropylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
CID 139947019
6-(2-Sulfanylethylcarbamoyl)cyclohex-2-ene-1-carboxylic acid
CID 139947022

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 113494468) is 6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCS(=O)CCNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BKHZPYNVEBCZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-2-18(17)8-7-13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,9-10H,2,5-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylsulfinylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 113494468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).