6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid

C13H23NO3S — CID 114122613

IUPAC6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid
SMILESCSC1CCC(NC(=O)CCCCC(=O)O)CC1
InChIInChI=1S/C13H23NO3S/c1-18-11-8-6-10(7-9-11)14-12(15)4-2-3-5-13(16)17/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyLLMDYHKDYUPYTK-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.42
Rot. Bonds7

About 6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid

6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid (PubChem CID 114122613) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid
PubChem CID114122613
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid
SMILESCSC1CCC(NC(=O)CCCCC(=O)O)CC1
InChIInChI=1S/C13H23NO3S/c1-18-11-8-6-10(7-9-11)14-12(15)4-2-3-5-13(16)17/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyLLMDYHKDYUPYTK-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic 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-[(4-hydroxycyclohexyl)amino]-6-oxohexanoic acid
CID 54867773
N,N'-dicyclopropyldecanediamide
CID 4668836
ethane;N-(4-methylsulfanylcyclohexyl)propanamide
CID 142541803
4-[(4-methylsulfanylcyclohexyl)sulfamoyl]butanoic acid
CID 114122691
6-[(1-acetylpiperidin-4-yl)amino]-6-oxohexanoic acid
CID 54868296
5-oxo-5-[(4-propylcyclohexyl)amino]pentanoic acid
CID 54962890
2-[(2-methylpropan-2-yl)oxy]-N-(4-methylsulfanylcyclohexyl)acetamide
CID 114124423
dodecanoic acid;4-(dodecanoylamino)cyclohexane-1-carboxamide
CID 70017532
N,N'-dicyclopropylbutanediamide
CID 5225156
5-[(1-acetylpiperidin-4-yl)amino]-5-oxopentanoic acid
CID 54868295
10-(cyclopropylamino)-10-oxodecanoic acid;8-(cyclopropylamino)-8-oxooctanoic acid;8-(cyclopropylmethylamino)-8-oxooctanoic acid;methyl 10-(cyclopropylamino)-10-oxodecanoate;methyl 8-(cyclopropylamino)-8-oxooctanoate;methyl 8-(cyclopropylmethylamino)-8-oxooctanoate
CID 158067661
4-chloro-N-cyclopropylbutanamide
CID 5152347

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid (CID 114122613) is 6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid is CSC1CCC(NC(=O)CCCCC(=O)O)CC1.
What is the InChIKey of 6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid?
The InChIKey is LLMDYHKDYUPYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-18-11-8-6-10(7-9-11)14-12(15)4-2-3-5-13(16)17/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid?
6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid has a molecular weight of 273.40 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylsulfanylcyclohexyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 114122613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).