methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate

C11H20O3S — CID 58032074

IUPACmethyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate
SMILESCOC(=O)C[C@@H](CCSC)C(=O)C(C)C
InChIInChI=1S/C11H20O3S/c1-8(2)11(13)9(5-6-15-4)7-10(12)14-3/h8-9H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyFKGLOQVLAWIUQE-SECBINFHSA-N
MW232.34 g/mol
LogP2.14
Rot. Bonds7

About methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate

methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate (PubChem CID 58032074) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate.

Molecular Properties

Compound Namemethyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate
PubChem CID58032074
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Namemethyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate
SMILESCOC(=O)C[C@@H](CCSC)C(=O)C(C)C
InChIInChI=1S/C11H20O3S/c1-8(2)11(13)9(5-6-15-4)7-10(12)14-3/h8-9H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyFKGLOQVLAWIUQE-SECBINFHSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 6-(methylsulfanyl)-4-oxohexanoate
CID 12683164
methyl 2-[(2S)-3-oxo-2-propylthiolan-2-yl]acetate
CID 135016374
methyl 2-[(2R)-3-oxo-2-propylthiolan-2-yl]acetate
CID 135056431
Methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate
CID 11380372
Methyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate
CID 18947580
Methyl 5-(t-butylthio)-2,2-diethyl-4-oxopentanoate
CID 18947584
Methyl 5-tert-butylsulfanyl-2-methyl-4-oxopentanoate
CID 18947610
Methyl 3-methyl-5-methylsulfanyl-4-oxopentanoate
CID 57730327
Methyl 5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate
CID 58226652
methyl (2R)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 58307936
methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate
CID 90740564
Methyl 5-methyl-4-oxo-2-sulfanylheptanoate
CID 117764782

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate?
The IUPAC name of methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate (CID 58032074) is methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate.
What is the SMILES notation for methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate?
The canonical SMILES for methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate is COC(=O)C[C@@H](CCSC)C(=O)C(C)C.
What is the InChIKey of methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate?
The InChIKey is FKGLOQVLAWIUQE-SECBINFHSA-N. The full InChI is InChI=1S/C11H20O3S/c1-8(2)11(13)9(5-6-15-4)7-10(12)14-3/h8-9H,5-7H2,1-4H3/t9-/m1/s1.
What are the key properties of methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate?
methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate has a molecular weight of 232.34 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanoate is sourced from PubChem (CID 58032074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).