2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid

C13H25NO3S — CID 57043858

IUPAC2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid
SMILESCC(C)CC(=O)C(N)C(C1CCCCC1)S(=O)O
InChIInChI=1S/C13H25NO3S/c1-9(2)8-11(15)12(14)13(18(16)17)10-6-4-3-5-7-10/h9-10,12-13H,3-8,14H2,1-2H3,(H,16,17)
InChIKeyWJBYODJIHWDUJW-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.10
Rot. Bonds6

About 2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid

2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid (PubChem CID 57043858) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid.

Molecular Properties

Compound Name2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid
PubChem CID57043858
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid
SMILESCC(C)CC(=O)C(N)C(C1CCCCC1)S(=O)O
InChIInChI=1S/C13H25NO3S/c1-9(2)8-11(15)12(14)13(18(16)17)10-6-4-3-5-7-10/h9-10,12-13H,3-8,14H2,1-2H3,(H,16,17)
InChIKeyWJBYODJIHWDUJW-UHFFFAOYSA-N
XLogP2.10
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic 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

3-Ketocapnine
CID 172407840
N-[2-[4-oxocyclohexyl]propyl] 2-propanesulfonamide
CID 15489190
N-[(2S,5S)-5-amino-6-cyclohexyl-4-oxo-2-propan-2-ylhexyl]propane-1-sulfonamide
CID 15735163
N-[2-[4-oxocyclohexyl]ethyl] 2-propanesulfonamide
CID 22624691
(4S)-4-amino-6-cyclohexyl-1-[dihydroxy(propan-2-yl)-lambda4-sulfanyl]hexane-2,3-dione
CID 57150230
N-(4-acetylcyclohexyl)ethanesulfonamide
CID 58664372
N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide
CID 59013296
N-(1-cyclohexyl-2-oxopropyl)methanesulfonamide
CID 59945947
1-Amino-4-methyl-3-oxotetradecane-2-sulfonic acid
CID 87853603
(4S)-4-amino-5-cyclohexyl-1,3-dioxopentane-1-sulfonic acid
CID 88122753
(14S)-1,14-diamino-15-methyl-6,12,13-trioxohexadecane-7-sulfonic acid
CID 89662655
(6S)-6-amino-7-methyl-5-oxononane-1-sulfonic acid
CID 148137000

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid?
The IUPAC name of 2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid (CID 57043858) is 2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid.
What is the SMILES notation for 2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid?
The canonical SMILES for 2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid is CC(C)CC(=O)C(N)C(C1CCCCC1)S(=O)O.
What is the InChIKey of 2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid?
The InChIKey is WJBYODJIHWDUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-9(2)8-11(15)12(14)13(18(16)17)10-6-4-3-5-7-10/h9-10,12-13H,3-8,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid?
2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid has a molecular weight of 275.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyclohexyl-5-methyl-3-oxohexane-1-sulfinic acid is sourced from PubChem (CID 57043858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).