methyl 2-methylsulfanyl-9-oxodecanoate

C12H22O3S — CID 14472840

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

About methyl 2-methylsulfanyl-9-oxodecanoate

methyl 2-methylsulfanyl-9-oxodecanoate (PubChem CID 14472840) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-9-oxodecanoate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-9-oxodecanoate
PubChem CID14472840
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namemethyl 2-methylsulfanyl-9-oxodecanoate
SMILESCOC(=O)C(CCCCCCC(C)=O)SC
InChIInChI=1S/C12H22O3S/c1-10(13)8-6-4-5-7-9-11(16-3)12(14)15-2/h11H,4-9H2,1-3H3
InChIKeyQXPPGOWBRNZXHO-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

2-Oxo-9-methylthiononanoic acid
CID 44237170
2-Oxo-10-methylthiodecanoic acid
CID 44237296
2-Oxo-8-methylthiooctanoic acid
CID 44237314
2(3H)-Furanone, dihydro-5-(butylthio)-5-pentyl-
CID 3078223
1-Oxa-6-thiacycloheptadecan-17-one
CID 137251
Octanoic acid, 6,8-dimercapto-, methyl ester
CID 170871
11-(Methylthio)undecanoic acid
CID 348985
9-(Methylthio)-2-oxononanoate
CID 44237169
1-Oxa-6-thiacyclopentadecan-15-one
CID 137173
Methyl 11-mercaptoundecanoate
CID 406973
Methyl 9,12-epithiostearate
CID 598645
9,10-Bis(methylthio)octadecanoic acid, methyl ester
CID 612462

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanyl-9-oxodecanoate?
The IUPAC name of methyl 2-methylsulfanyl-9-oxodecanoate (CID 14472840) is methyl 2-methylsulfanyl-9-oxodecanoate.
What is the SMILES notation for methyl 2-methylsulfanyl-9-oxodecanoate?
The canonical SMILES for methyl 2-methylsulfanyl-9-oxodecanoate is COC(=O)C(CCCCCCC(C)=O)SC.
What is the InChIKey of methyl 2-methylsulfanyl-9-oxodecanoate?
The InChIKey is QXPPGOWBRNZXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-10(13)8-6-4-5-7-9-11(16-3)12(14)15-2/h11H,4-9H2,1-3H3.
What are the key properties of methyl 2-methylsulfanyl-9-oxodecanoate?
methyl 2-methylsulfanyl-9-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 2-methylsulfanyl-9-oxodecanoate is sourced from PubChem (CID 14472840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).