methyl 3-methylsulfanyl-5-oxodecanoate

C12H22O3S — CID 91364730

IUPACmethyl 3-methylsulfanyl-5-oxodecanoate
SMILESCCCCCC(=O)CC(CC(=O)OC)SC
InChIInChI=1S/C12H22O3S/c1-4-5-6-7-10(13)8-11(16-3)9-12(14)15-2/h11H,4-9H2,1-3H3
InChIKeyGNTYGMIMRVVDKS-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.82
Rot. Bonds9

About methyl 3-methylsulfanyl-5-oxodecanoate

methyl 3-methylsulfanyl-5-oxodecanoate (PubChem CID 91364730) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is methyl 3-methylsulfanyl-5-oxodecanoate.

Molecular Properties

Compound Namemethyl 3-methylsulfanyl-5-oxodecanoate
PubChem CID91364730
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namemethyl 3-methylsulfanyl-5-oxodecanoate
SMILESCCCCCC(=O)CC(CC(=O)OC)SC
InChIInChI=1S/C12H22O3S/c1-4-5-6-7-10(13)8-11(16-3)9-12(14)15-2/h11H,4-9H2,1-3H3
InChIKeyGNTYGMIMRVVDKS-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-(Methylthio)-2-oxononanoate
CID 44237169
Thiocladospolide C
CID 145721003
10-(Methylthio)-2-oxodecanoate
CID 44237295
Methyl 11-(methylsulfanyl)undecanoate
CID 15934917
3-(Methylthio)propyl nonanoate
CID 91699133
Methyl 8-propylsulfanyloctanoate
CID 85607419
Methyl 2-(methylsulfanyl)dodecanoate
CID 13498078
Methyl 7-(methylsulfanyl)heptanoate
CID 13894645
Methyl 2-methylsulfanyl-9-oxodecanoate
CID 14472840
Methyl 2-methylsulfanyldecanoate
CID 86096326
methyl 3-[[(3S,12R)-12-methyl-2,5,6-trioxo-oxacyclododec-3-yl]sulfanyl]propanoate
CID 164668503
8-Acetylthiooctanoic acid, methyl ester
CID 539903

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanyl-5-oxodecanoate?
The IUPAC name of methyl 3-methylsulfanyl-5-oxodecanoate (CID 91364730) is methyl 3-methylsulfanyl-5-oxodecanoate.
What is the SMILES notation for methyl 3-methylsulfanyl-5-oxodecanoate?
The canonical SMILES for methyl 3-methylsulfanyl-5-oxodecanoate is CCCCCC(=O)CC(CC(=O)OC)SC.
What is the InChIKey of methyl 3-methylsulfanyl-5-oxodecanoate?
The InChIKey is GNTYGMIMRVVDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-5-6-7-10(13)8-11(16-3)9-12(14)15-2/h11H,4-9H2,1-3H3.
What are the key properties of methyl 3-methylsulfanyl-5-oxodecanoate?
methyl 3-methylsulfanyl-5-oxodecanoate has a molecular weight of 246.37 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanyl-5-oxodecanoate is sourced from PubChem (CID 91364730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).