methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate

C15H23NO2S — CID 66098996

IUPACmethyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccc(SC)cc1
InChIInChI=1S/C15H23NO2S/c1-5-13(16)15(2,10-14(17)18-3)11-6-8-12(19-4)9-7-11/h6-9,13H,5,10,16H2,1-4H3
InChIKeyXIPSHOJDOKWHPT-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.97
Rot. Bonds6

About methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate

methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate (PubChem CID 66098996) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate
PubChem CID66098996
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Namemethyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate
SMILESCCC(N)C(C)(CC(=O)OC)c1ccc(SC)cc1
InChIInChI=1S/C15H23NO2S/c1-5-13(16)15(2,10-14(17)18-3)11-6-8-12(19-4)9-7-11/h6-9,13H,5,10,16H2,1-4H3
InChIKeyXIPSHOJDOKWHPT-UHFFFAOYSA-N
XLogP2.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-3-methyl-3-(4-methylphenyl)hexanoate
CID 66098766
methyl 4-amino-3-methyl-3-(4-propan-2-ylphenyl)hexanoate
CID 66098770
methyl 4-amino-3-methyl-3-(4-methylsulfonylphenyl)hexanoate
CID 66096883
methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate
CID 66098993
methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate
CID 107355478
methyl 4-amino-3-(2,5-dimethoxyphenyl)-3-methylhexanoate
CID 66098150
methyl 4-amino-3-methyl-3-[4-(2-methylpropyl)phenyl]pentanoate
CID 66098334
methyl 4-amino-3-(4-bromo-2-chlorophenyl)-3-methylhexanoate
CID 82780945
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
methyl 4-amino-3-phenyl-3-propylhexanoate
CID 66097736
ethyl 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)propanoate
CID 62367214

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate?
The IUPAC name of methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate (CID 66098996) is methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate.
What is the SMILES notation for methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate?
The canonical SMILES for methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate is CCC(N)C(C)(CC(=O)OC)c1ccc(SC)cc1.
What is the InChIKey of methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate?
The InChIKey is XIPSHOJDOKWHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-5-13(16)15(2,10-14(17)18-3)11-6-8-12(19-4)9-7-11/h6-9,13H,5,10,16H2,1-4H3.
What are the key properties of methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate?
methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate has a molecular weight of 281.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-methyl-3-(4-methylsulfanylphenyl)hexanoate is sourced from PubChem (CID 66098996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).