(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C13H21NO3S — CID 104962733

IUPAC(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCSCCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-18-9-5-4-8-14-12(15)10-6-2-3-7-11(10)13(16)17/h2-3,10-11H,4-9H2,1H3,(H,14,15)(H,16,17)/t10-,11+/m1/s1
InChIKeyKRADFURNGXWUHM-MNOVXSKESA-N
MW271.38 g/mol
LogP1.91
Rot. Bonds7

About (1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962733) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962733
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCSCCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-18-9-5-4-8-14-12(15)10-6-2-3-7-11(10)13(16)17/h2-3,10-11H,4-9H2,1H3,(H,14,15)(H,16,17)/t10-,11+/m1/s1
InChIKeyKRADFURNGXWUHM-MNOVXSKESA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)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

trans-(1R,2R)-2-(4-methylsulfanylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 99716413
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731
2-(3-methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974758
6-[3-(diethylamino)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43396446
6-(4-pyrrolidin-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82036764
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
6-(3-methylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396390
(1S,6R)-6-[[3-(methylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962335
6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43222523
(1S,6R)-6-(2-prop-2-enylsulfanylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 106426603

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962733) is (1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CSCCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KRADFURNGXWUHM-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21NO3S/c1-18-9-5-4-8-14-12(15)10-6-2-3-7-11(10)13(16)17/h2-3,10-11H,4-9H2,1H3,(H,14,15)(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(4-methylsulfanylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).