ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate

C15H29NO2S — CID 79637738

IUPACethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCCC(SC(C)CC)C1
InChIInChI=1S/C15H29NO2S/c1-5-12(4)19-13-9-8-10-15(11-13,16-6-2)14(17)18-7-3/h12-13,16H,5-11H2,1-4H3
InChIKeyVDVUZCZMFDNDIT-UHFFFAOYSA-N
MW287.47 g/mol
LogP3.37
Rot. Bonds7

About ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate

ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate (PubChem CID 79637738) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate
PubChem CID79637738
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Nameethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate
SMILESCCNC1(C(=O)OCC)CCCC(SC(C)CC)C1
InChIInChI=1S/C15H29NO2S/c1-5-12(4)19-13-9-8-10-15(11-13,16-6-2)14(17)18-7-3/h12-13,16H,5-11H2,1-4H3
InChIKeyVDVUZCZMFDNDIT-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634825
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
ethyl 1-(ethylamino)-3-methylsulfanylcyclopentane-1-carboxylate
CID 79653865
ethyl 1-(ethylamino)-3-[ethyl(2-methylpropyl)amino]cyclohexane-1-carboxylate
CID 79626619
ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635597
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657
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 1-(ethylamino)-3-[ethyl(2-methylpropyl)amino]cyclopentane-1-carboxylate
CID 79649720
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79633506
ethyl 1-(ethylamino)-3-[methyl(propan-2-yl)amino]cyclopentane-1-carboxylate
CID 79650420

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate (CID 79637738) is ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate is CCNC1(C(=O)OCC)CCCC(SC(C)CC)C1.
What is the InChIKey of ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate?
The InChIKey is VDVUZCZMFDNDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-5-12(4)19-13-9-8-10-15(11-13,16-6-2)14(17)18-7-3/h12-13,16H,5-11H2,1-4H3.
What are the key properties of ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate?
ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate has a molecular weight of 287.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79637738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).