ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate

C14H25NO2S — CID 104879733

IUPACethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate
SMILESC=CCSCCNC1CCCC(C(=O)OCC)C1
InChIInChI=1S/C14H25NO2S/c1-3-9-18-10-8-15-13-7-5-6-12(11-13)14(16)17-4-2/h3,12-13,15H,1,4-11H2,2H3
InChIKeyMCZPDMUYJGMEKF-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.62
Rot. Bonds8

About ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate

ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate (PubChem CID 104879733) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate
PubChem CID104879733
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Nameethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate
SMILESC=CCSCCNC1CCCC(C(=O)OCC)C1
InChIInChI=1S/C14H25NO2S/c1-3-9-18-10-8-15-13-7-5-6-12(11-13)14(16)17-4-2/h3,12-13,15H,1,4-11H2,2H3
InChIKeyMCZPDMUYJGMEKF-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[2-(trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylate
CID 104879681
Ethyl 2-[4-(2-methylsulfanylethylamino)cyclohexyl]acetate
CID 90205151
Ethyl 3-(3-methylbut-2-enylamino)cyclohexane-1-carboxylate
CID 103522657
Methyl 3-(thiolan-3-ylamino)cyclohexane-1-carboxylate
CID 104526785
Ethyl 3-(2-ethylsulfonylethylamino)cyclohexane-1-carboxylate
CID 104879692
Ethyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexane-1-carboxylate
CID 104879696
Ethyl 3-[(3-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate
CID 104879705
Ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate
CID 104879712
Ethyl 3-[(2-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate
CID 104879717
Ethyl 3-[(3-methylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate
CID 104879718
Ethyl 3-[(2-ethyl-2-methylsulfanylbutyl)amino]cyclohexane-1-carboxylate
CID 104879720
Ethyl 3-[(3-ethylsulfanylcyclopentyl)amino]cyclohexane-1-carboxylate
CID 104879721

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate (CID 104879733) is ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate is C=CCSCCNC1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate?
The InChIKey is MCZPDMUYJGMEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-3-9-18-10-8-15-13-7-5-6-12(11-13)14(16)17-4-2/h3,12-13,15H,1,4-11H2,2H3.
What are the key properties of ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate?
ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate has a molecular weight of 271.43 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 104879733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).