ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate

C16H29NO2S — CID 104879712

IUPACethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NC2CCCCC2SC)C1
InChIInChI=1S/C16H29NO2S/c1-3-19-16(18)12-7-6-8-13(11-12)17-14-9-4-5-10-15(14)20-2/h12-15,17H,3-11H2,1-2H3
InChIKeyXYBRFZCAVUKJAO-UHFFFAOYSA-N
MW299.48 g/mol
LogP3.37
Rot. Bonds5

About ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate

ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate (PubChem CID 104879712) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate
PubChem CID104879712
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Nameethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NC2CCCCC2SC)C1
InChIInChI=1S/C16H29NO2S/c1-3-19-16(18)12-7-6-8-13(11-12)17-14-9-4-5-10-15(14)20-2/h12-15,17H,3-11H2,1-2H3
InChIKeyXYBRFZCAVUKJAO-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(2-methylsulfanylcyclohexyl)amino]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

Related Compounds

1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
ethyl 4-(cycloheptylamino)cyclohexane-1-carboxylate
CID 54867024
ethyl 4-(cyclooctylamino)cyclohexane-1-carboxylate
CID 60934314
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate
CID 104879739
ethyl 4-[(3-propan-2-ylcyclohexyl)amino]cyclohexane-1-carboxylate
CID 103922833
ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate
CID 104879733
ethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclohexane-1-carboxylate
CID 107236708
methyl 3-(cyclohexylamino)cyclohexane-1-carboxylate
CID 113351735
ethyl 3-[2-(2-amino-2-oxoethoxy)ethylamino]cyclohexane-1-carboxylate
CID 106235025

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate (CID 104879712) is ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(NC2CCCCC2SC)C1.
What is the InChIKey of ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate?
The InChIKey is XYBRFZCAVUKJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-3-19-16(18)12-7-6-8-13(11-12)17-14-9-4-5-10-15(14)20-2/h12-15,17H,3-11H2,1-2H3.
What are the key properties of ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate?
ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate has a molecular weight of 299.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 104879712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).