methyl 6-methylsulfanyl-4-oxohexanoate

C8H14O3S — CID 12683164

IUPACmethyl 6-methylsulfanyl-4-oxohexanoate
SMILESCOC(=O)CCC(=O)CCSC
InChIInChI=1S/C8H14O3S/c1-11-8(10)4-3-7(9)5-6-12-2/h3-6H2,1-2H3
InChIKeyMYEMFSOJPPQOGQ-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.26
Rot. Bonds6

About methyl 6-methylsulfanyl-4-oxohexanoate

methyl 6-methylsulfanyl-4-oxohexanoate (PubChem CID 12683164) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl 6-methylsulfanyl-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-methylsulfanyl-4-oxohexanoate
PubChem CID12683164
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl 6-methylsulfanyl-4-oxohexanoate
SMILESCOC(=O)CCC(=O)CCSC
InChIInChI=1S/C8H14O3S/c1-11-8(10)4-3-7(9)5-6-12-2/h3-6H2,1-2H3
InChIKeyMYEMFSOJPPQOGQ-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methylsulfanyl-4-oxohexanoate?
The IUPAC name of methyl 6-methylsulfanyl-4-oxohexanoate (CID 12683164) is methyl 6-methylsulfanyl-4-oxohexanoate.
What is the SMILES notation for methyl 6-methylsulfanyl-4-oxohexanoate?
The canonical SMILES for methyl 6-methylsulfanyl-4-oxohexanoate is COC(=O)CCC(=O)CCSC.
What is the InChIKey of methyl 6-methylsulfanyl-4-oxohexanoate?
The InChIKey is MYEMFSOJPPQOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-11-8(10)4-3-7(9)5-6-12-2/h3-6H2,1-2H3.
What are the key properties of methyl 6-methylsulfanyl-4-oxohexanoate?
methyl 6-methylsulfanyl-4-oxohexanoate has a molecular weight of 190.26 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylsulfanyl-4-oxohexanoate is sourced from PubChem (CID 12683164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).