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

C16H31NO2S — CID 104879720

IUPACethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCC(CC)(CC)SC)C1
InChIInChI=1S/C16H31NO2S/c1-5-16(6-2,20-4)12-17-14-10-8-9-13(11-14)15(18)19-7-3/h13-14,17H,5-12H2,1-4H3
InChIKeyBSCXUFACVAPIHV-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.62
Rot. Bonds8

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

ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate (PubChem CID 104879720) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate
PubChem CID104879720
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Nameethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(NCC(CC)(CC)SC)C1
InChIInChI=1S/C16H31NO2S/c1-5-16(6-2,20-4)12-17-14-10-8-9-13(11-14)15(18)19-7-3/h13-14,17H,5-12H2,1-4H3
InChIKeyBSCXUFACVAPIHV-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate (CID 104879720) is ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(NCC(CC)(CC)SC)C1.
What is the InChIKey of ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate?
The InChIKey is BSCXUFACVAPIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-5-16(6-2,20-4)12-17-14-10-8-9-13(11-14)15(18)19-7-3/h13-14,17H,5-12H2,1-4H3.
What are the key properties of ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate?
ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate has a molecular weight of 301.50 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 104879720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).