methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate

C9H16O3S — CID 90740564

IUPACmethyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate
SMILESCOC(=O)[C@H](CCSC)CC(C)=O
InChIInChI=1S/C9H16O3S/c1-7(10)6-8(4-5-13-3)9(11)12-2/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyXQAZPRRRACYYTJ-MRVPVSSYSA-N
MW204.29 g/mol
LogP1.51
Rot. Bonds6

About methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate

methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate (PubChem CID 90740564) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate
PubChem CID90740564
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Namemethyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate
SMILESCOC(=O)[C@H](CCSC)CC(C)=O
InChIInChI=1S/C9H16O3S/c1-7(10)6-8(4-5-13-3)9(11)12-2/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyXQAZPRRRACYYTJ-MRVPVSSYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(4-oxothiolan-3-yl)acetate
CID 353800
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 5-oxotetrahydro-2H-thiopyran-3-carboxylate
CID 14666559
Methyl 5-t-butylthio-2,2-dimethyl-4-oxopentanoate
CID 14980531
Methyl 2,2-dimethyl-5-methylthio-4-oxopentanoate
CID 15035406
Methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate
CID 15035410
Methyl 5-cyclohexylsulfanyl-2,2-dimethyl-4-oxopentanoate
CID 15035411
Methyl 5-(cyclopropylmethylsulfanyl)-2,2-dimethyl-4-oxopentanoate
CID 15035412
4-Tert-butyl 1-methyl 2-[2-(methylsulfanyl)ethyl]butanedioate
CID 18361036
Methyl 5-tert-butylsulfanyl-2-ethyl-4-oxopentanoate
CID 18947580
Methyl 5-(t-butylthio)-2,2-diethyl-4-oxopentanoate
CID 18947584

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate?
The IUPAC name of methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate (CID 90740564) is methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate.
What is the SMILES notation for methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate?
The canonical SMILES for methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate is COC(=O)[C@H](CCSC)CC(C)=O.
What is the InChIKey of methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate?
The InChIKey is XQAZPRRRACYYTJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(10)6-8(4-5-13-3)9(11)12-2/h8H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate?
methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate has a molecular weight of 204.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-methylsulfanylethyl)-4-oxopentanoate is sourced from PubChem (CID 90740564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).