ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate

C17H27NO2S — CID 64709541

IUPACethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)Sc1ccc(C)c(C)c1)NC
InChIInChI=1S/C17H27NO2S/c1-7-20-16(19)17(5,18-6)11-14(4)21-15-9-8-12(2)13(3)10-15/h8-10,14,18H,7,11H2,1-6H3
InChIKeyBXRWJVZYWASSAG-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate

ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate (PubChem CID 64709541) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
PubChem CID64709541
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nameethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)Sc1ccc(C)c(C)c1)NC
InChIInChI=1S/C17H27NO2S/c1-7-20-16(19)17(5,18-6)11-14(4)21-15-9-8-12(2)13(3)10-15/h8-10,14,18H,7,11H2,1-6H3
InChIKeyBXRWJVZYWASSAG-UHFFFAOYSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64710615
ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64703913
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
CID 64712158
4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 64709979
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 64703746
ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791815
ethyl 2-(ethylamino)-2-methyl-4-(2-methylphenyl)sulfanylpentanoate
CID 64709365
ethyl 4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(methylamino)pentanoate
CID 102983589
ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate
CID 79326786
4-(2,5-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanamide
CID 64710913
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
The IUPAC name of ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate (CID 64709541) is ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate is CCOC(=O)C(C)(CC(C)Sc1ccc(C)c(C)c1)NC.
What is the InChIKey of ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
The InChIKey is BXRWJVZYWASSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-7-20-16(19)17(5,18-6)11-14(4)21-15-9-8-12(2)13(3)10-15/h8-10,14,18H,7,11H2,1-6H3.
What are the key properties of ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate?
ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate has a molecular weight of 309.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 64709541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).