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

C14H23NO2S — CID 104879739

IUPACethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate
SMILESC#CCSCCNC1CCCC(C(=O)OCC)C1
InChIInChI=1S/C14H23NO2S/c1-3-9-18-10-8-15-13-7-5-6-12(11-13)14(16)17-4-2/h1,12-13,15H,4-11H2,2H3
InChIKeyOIDMZAYRZUPSAB-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.06
Rot. Bonds7

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

ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate (PubChem CID 104879739) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate
PubChem CID104879739
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Nameethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate
SMILESC#CCSCCNC1CCCC(C(=O)OCC)C1
InChIInChI=1S/C14H23NO2S/c1-3-9-18-10-8-15-13-7-5-6-12(11-13)14(16)17-4-2/h1,12-13,15H,4-11H2,2H3
InChIKeyOIDMZAYRZUPSAB-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-prop-2-enylsulfanylethylamino)cyclohexane-1-carboxylate
CID 104879733
ethyl 3-[2-(2-amino-2-oxoethoxy)ethylamino]cyclohexane-1-carboxylate
CID 106235025
3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine
CID 114187660
ethyl 3-(2-thiomorpholin-4-ylethylamino)cyclohexane-1-carboxylate
CID 104879700
3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine
CID 114187361
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
ethyl 3-[2-[cyclopropyl(methyl)amino]propylamino]cyclohexane-1-carboxylate
CID 104879694
4-(2-prop-2-ynylsulfanylethylamino)piperidine-1-carboxamide
CID 103902551
ethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclohexane-1-carboxylate
CID 107236708
ethyl 3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate
CID 114267995
ethyl 3-[(1,4-dimethylpiperidin-4-yl)methylamino]cyclohexane-1-carboxylate
CID 104879773
ethyl 3-[(2-methylsulfanylcyclohexyl)amino]cyclohexane-1-carboxylate
CID 104879712

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate (CID 104879739) is ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate is C#CCSCCNC1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate?
The InChIKey is OIDMZAYRZUPSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-9-18-10-8-15-13-7-5-6-12(11-13)14(16)17-4-2/h1,12-13,15H,4-11H2,2H3.
What are the key properties of ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate?
ethyl 3-(2-prop-2-ynylsulfanylethylamino)cyclohexane-1-carboxylate has a molecular weight of 269.41 g/mol, XLogP of 2.06, 7 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-ynylsulfanylethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 104879739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).