ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate

C16H29NO2S — CID 104879721

IUPACethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NC2CCC(SCC)C2)C1
InChIInChI=1S/C16H29NO2S/c1-3-19-16(18)12-6-5-7-13(10-12)17-14-8-9-15(11-14)20-4-2/h12-15,17H,3-11H2,1-2H3
InChIKeyMVWSAZHKUGWFFA-UHFFFAOYSA-N
MW299.48 g/mol
LogP3.37
Rot. Bonds6

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

ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate (PubChem CID 104879721) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate
PubChem CID104879721
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Nameethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NC2CCC(SCC)C2)C1
InChIInChI=1S/C16H29NO2S/c1-3-19-16(18)12-6-5-7-13(10-12)17-14-8-9-15(11-14)20-4-2/h12-15,17H,3-11H2,1-2H3
InChIKeyMVWSAZHKUGWFFA-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate (CID 104879721) is ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(NC2CCC(SCC)C2)C1.
What is the InChIKey of ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate?
The InChIKey is MVWSAZHKUGWFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-3-19-16(18)12-6-5-7-13(10-12)17-14-8-9-15(11-14)20-4-2/h12-15,17H,3-11H2,1-2H3.
What are the key properties of ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate?
ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate has a molecular weight of 299.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 104879721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).