ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate

C17H25NO2S — CID 79645238

IUPACethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCC(Sc2ccc(C)cc2C)C1
InChIInChI=1S/C17H25NO2S/c1-5-20-16(19)17(18-4)9-8-14(11-17)21-15-7-6-12(2)10-13(15)3/h6-7,10,14,18H,5,8-9,11H2,1-4H3
InChIKeyHIFRNERYVOAGJE-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.47
Rot. Bonds5

About ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate

ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 79645238) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID79645238
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nameethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC)CCC(Sc2ccc(C)cc2C)C1
InChIInChI=1S/C17H25NO2S/c1-5-20-16(19)17(18-4)9-8-14(11-17)21-15-7-6-12(2)10-13(15)3/h6-7,10,14,18H,5,8-9,11H2,1-4H3
InChIKeyHIFRNERYVOAGJE-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 79645241
ethyl 3-(4-fluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79653771
ethyl 1-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]cyclopentane-1-carboxylate
CID 79646229
ethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79656323
ethyl 1-(methylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634657
ethyl 3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylate
CID 79634827
ethyl 1-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]cyclohexane-1-carboxylate
CID 106925222
ethyl 1-(methylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carboxylate
CID 79634002
ethyl 1-(ethylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654009
ethyl 3-[ethyl(methyl)amino]-1-(methylamino)cyclopentane-1-carboxylate
CID 79654804
ethyl 1-(ethylamino)-3-methylsulfanylcyclopentane-1-carboxylate
CID 79653865
ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635451

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate (CID 79645238) is ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NC)CCC(Sc2ccc(C)cc2C)C1.
What is the InChIKey of ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is HIFRNERYVOAGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-5-20-16(19)17(18-4)9-8-14(11-17)21-15-7-6-12(2)10-13(15)3/h6-7,10,14,18H,5,8-9,11H2,1-4H3.
What are the key properties of ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate?
ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 307.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79645238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).