ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate

C12H23NO2S — CID 79634825

IUPACethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCCC(SC)C1
InChIInChI=1S/C12H23NO2S/c1-4-13-12(11(14)15-5-2)8-6-7-10(9-12)16-3/h10,13H,4-9H2,1-3H3
InChIKeyREWRLXDSFXHDCA-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.20
Rot. Bonds5

About ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate

ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate (PubChem CID 79634825) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate
PubChem CID79634825
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nameethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCCC(SC)C1
InChIInChI=1S/C12H23NO2S/c1-4-13-12(11(14)15-5-2)8-6-7-10(9-12)16-3/h10,13H,4-9H2,1-3H3
InChIKeyREWRLXDSFXHDCA-UHFFFAOYSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(ethylamino)-3-methylsulfanylcyclopentane-1-carboxylate
CID 79653865
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate
CID 79637738
ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635597
ethyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclopentane-1-carboxylate
CID 79656004
ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate
CID 107755552
ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
CID 79637628
ethyl 3-(3,3-dimethylbutoxy)-1-(ethylamino)cyclohexane-1-carboxylate
CID 79635563
ethyl 1-(ethylamino)-3-[methyl(2-methylbutan-2-yl)amino]cyclohexane-1-carboxylate
CID 79633705
ethyl 3-[butyl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylate
CID 79636878
ethyl 1-(ethylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654016

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate (CID 79634825) is ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate is CCNC1(C(=O)OCC)CCCC(SC)C1.
What is the InChIKey of ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate?
The InChIKey is REWRLXDSFXHDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-13-12(11(14)15-5-2)8-6-7-10(9-12)16-3/h10,13H,4-9H2,1-3H3.
What are the key properties of ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate?
ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate has a molecular weight of 245.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 79634825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).