methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate

C12H21NO2S — CID 104526785

IUPACmethyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NC2CCSC2)C1
InChIInChI=1S/C12H21NO2S/c1-15-12(14)9-3-2-4-10(7-9)13-11-5-6-16-8-11/h9-11,13H,2-8H2,1H3
InChIKeySETQLZUIHBAVLH-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.81
Rot. Bonds3

About methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate

methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate (PubChem CID 104526785) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate
PubChem CID104526785
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Namemethyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NC2CCSC2)C1
InChIInChI=1S/C12H21NO2S/c1-15-12(14)9-3-2-4-10(7-9)13-11-5-6-16-8-11/h9-11,13H,2-8H2,1H3
InChIKeySETQLZUIHBAVLH-UHFFFAOYSA-N
XLogP1.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate 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 methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate (CID 104526785) is methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate is COC(=O)C1CCCC(NC2CCSC2)C1.
What is the InChIKey of methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate?
The InChIKey is SETQLZUIHBAVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-15-12(14)9-3-2-4-10(7-9)13-11-5-6-16-8-11/h9-11,13H,2-8H2,1H3.
What are the key properties of methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate?
methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate has a molecular weight of 243.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 104526785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).