4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol

C13H25NO3S — CID 114277576

IUPAC4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol
SMILESCCC1CCC(CN)(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C13H25NO3S/c1-2-10-3-5-13(9-14,6-4-10)11-7-18(16,17)8-12(11)15/h10-12,15H,2-9,14H2,1H3
InChIKeyRWDFEEKZHHLGOB-UHFFFAOYSA-N
MW275.41 g/mol
LogP0.94
Rot. Bonds3

About 4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol

4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol (PubChem CID 114277576) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol
PubChem CID114277576
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol
SMILESCCC1CCC(CN)(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C13H25NO3S/c1-2-10-3-5-13(9-14,6-4-10)11-7-18(16,17)8-12(11)15/h10-12,15H,2-9,14H2,1H3
InChIKeyRWDFEEKZHHLGOB-UHFFFAOYSA-N
XLogP0.94
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol (CID 114277576) is 4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol is CCC1CCC(CN)(C2CS(=O)(=O)CC2O)CC1.
What is the InChIKey of 4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol?
The InChIKey is RWDFEEKZHHLGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-2-10-3-5-13(9-14,6-4-10)11-7-18(16,17)8-12(11)15/h10-12,15H,2-9,14H2,1H3.
What are the key properties of 4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol?
4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol has a molecular weight of 275.41 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)-4-ethylcyclohexyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 114277576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).