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

C15H27NO2S — CID 104879717

IUPACethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NC2CCCC2SC)C1
InChIInChI=1S/C15H27NO2S/c1-3-18-15(17)11-6-4-7-12(10-11)16-13-8-5-9-14(13)19-2/h11-14,16H,3-10H2,1-2H3
InChIKeyZLFDRJQEOKMMLF-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.98
Rot. Bonds5

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

ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate (PubChem CID 104879717) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate
PubChem CID104879717
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Nameethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NC2CCCC2SC)C1
InChIInChI=1S/C15H27NO2S/c1-3-18-15(17)11-6-4-7-12(10-11)16-13-8-5-9-14(13)19-2/h11-14,16H,3-10H2,1-2H3
InChIKeyZLFDRJQEOKMMLF-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate (CID 104879717) is ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(NC2CCCC2SC)C1.
What is the InChIKey of ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate?
The InChIKey is ZLFDRJQEOKMMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-3-18-15(17)11-6-4-7-12(10-11)16-13-8-5-9-14(13)19-2/h11-14,16H,3-10H2,1-2H3.
What are the key properties of ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate?
ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate has a molecular weight of 285.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 104879717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).