ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate

C14H27NO2S — CID 62722466

IUPACethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
SMILESCCOC(=O)C(C)(CSC1CCCC(C)C1)NC
InChIInChI=1S/C14H27NO2S/c1-5-17-13(16)14(3,15-4)10-18-12-8-6-7-11(2)9-12/h11-12,15H,5-10H2,1-4H3
InChIKeyCLSNRTHQGVUSBZ-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.84
Rot. Bonds6

About ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate

ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate (PubChem CID 62722466) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
PubChem CID62722466
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Nameethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
SMILESCCOC(=O)C(C)(CSC1CCCC(C)C1)NC
InChIInChI=1S/C14H27NO2S/c1-5-17-13(16)14(3,15-4)10-18-12-8-6-7-11(2)9-12/h11-12,15H,5-10H2,1-4H3
InChIKeyCLSNRTHQGVUSBZ-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 62723180
ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate
CID 62720491
2-(ethylamino)-2-methyl-3-(3-methylcyclohexyl)sulfanylpropanoic acid
CID 55111510
2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanamide
CID 62720840
ethyl 4-cyclobutyloxy-2-methyl-2-(methylamino)pentanoate
CID 64721136
ethyl 2-(ethylamino)-2-methyl-4-(3-methylcyclohexyl)oxypentanoate
CID 64707958
1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane
CID 130891059
2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanamide
CID 63921241
1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane
CID 65000897
ethyl 2-cyclopropyl-2-(methylamino)-3-[methyl-(3-methylcyclohexyl)amino]propanoate
CID 63909180
3-(3-methylcyclohexyl)sulfanylpropanamide
CID 62721555
2-(ethylamino)-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid
CID 62720486

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate?
The IUPAC name of ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate (CID 62722466) is ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate is CCOC(=O)C(C)(CSC1CCCC(C)C1)NC.
What is the InChIKey of ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate?
The InChIKey is CLSNRTHQGVUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-5-17-13(16)14(3,15-4)10-18-12-8-6-7-11(2)9-12/h11-12,15H,5-10H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate?
ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate has a molecular weight of 273.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 62722466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).