methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

C16H31NO2S — CID 107756037

IUPACmethyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCC(C)CSC1CCCC(NC(C)C)(C(=O)OC)C1
InChIInChI=1S/C16H31NO2S/c1-6-13(4)11-20-14-8-7-9-16(10-14,15(18)19-5)17-12(2)3/h12-14,17H,6-11H2,1-5H3
InChIKeyIVBVFDSFDHREHA-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.62
Rot. Bonds7

About methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (PubChem CID 107756037) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
PubChem CID107756037
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Namemethyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCC(C)CSC1CCCC(NC(C)C)(C(=O)OC)C1
InChIInChI=1S/C16H31NO2S/c1-6-13(4)11-20-14-8-7-9-16(10-14,15(18)19-5)17-12(2)3/h12-14,17H,6-11H2,1-5H3
InChIKeyIVBVFDSFDHREHA-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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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Related Compounds

ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79633506
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79656246
methyl 1-(propan-2-ylamino)cyclobutane-1-carboxylate
CID 62389126
methyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79635983
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
methyl 3-(dimethylamino)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79637045
ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79646485
methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79635796
[1-(cyclopropylamino)-3-(2-methylbutylsulfanyl)cyclohexyl]methanol
CID 107764814
methyl 3-(1-ethoxypropan-2-yloxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 103489804
methyl 3-[butyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79627274
methyl 3-(2-cyclobutylethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 106204585

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (CID 107756037) is methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is CCC(C)CSC1CCCC(NC(C)C)(C(=O)OC)C1.
What is the InChIKey of methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The InChIKey is IVBVFDSFDHREHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-6-13(4)11-20-14-8-7-9-16(10-14,15(18)19-5)17-12(2)3/h12-14,17H,6-11H2,1-5H3.
What are the key properties of methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate has a molecular weight of 301.50 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 107756037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).