methyl 2-methyl-3-oxopentanedithioate

C7H12OS2 — CID 12743373

IUPACmethyl 2-methyl-3-oxopentanedithioate
SMILESCCC(=O)C(C)C(=S)SC
InChIInChI=1S/C7H12OS2/c1-4-6(8)5(2)7(9)10-3/h5H,4H2,1-3H3
InChIKeyORCWQMXAWRZOBH-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.29
Rot. Bonds3

About methyl 2-methyl-3-oxopentanedithioate

methyl 2-methyl-3-oxopentanedithioate (PubChem CID 12743373) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is methyl 2-methyl-3-oxopentanedithioate.

Molecular Properties

Compound Namemethyl 2-methyl-3-oxopentanedithioate
PubChem CID12743373
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Namemethyl 2-methyl-3-oxopentanedithioate
SMILESCCC(=O)C(C)C(=S)SC
InChIInChI=1S/C7H12OS2/c1-4-6(8)5(2)7(9)10-3/h5H,4H2,1-3H3
InChIKeyORCWQMXAWRZOBH-UHFFFAOYSA-N
XLogP2.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-4-(methylthio)-2-pentanone
CID 4682590
1,1-Bis(methylthiomethyl)propan-2-one
CID 12010355
4-Methyl-1-methylsulfanylpentan-2-one
CID 21565342
4-Methyl-3-methylsulfanylpentan-2-one
CID 130027076
4-Methyl-1,1-bis(methylsulfanyl)pentan-3-one
CID 10965363
Methyl 3-methyl-5-oxohexanedithioate
CID 13512736
Methyl 4,4-dimethyl-3-oxopentanedithioate
CID 125492406
Methyl 4-methyl-3-oxopentanedithioate
CID 130026884
1,3-Bis[(methylsulfanyl)methyl]butan-2-one
CID 138402890
2-Methyl-1,5-bis(methylsulfanyl)-4-[(methylsulfanyl)methyl]pentan-3-one
CID 138402904
2-Methylthio-2,4-dimethylpentan-3-one
CID 13247943
2-Methyl-4-methylsulfanylpentan-3-one
CID 20775520

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-oxopentanedithioate?
The IUPAC name of methyl 2-methyl-3-oxopentanedithioate (CID 12743373) is methyl 2-methyl-3-oxopentanedithioate.
What is the SMILES notation for methyl 2-methyl-3-oxopentanedithioate?
The canonical SMILES for methyl 2-methyl-3-oxopentanedithioate is CCC(=O)C(C)C(=S)SC.
What is the InChIKey of methyl 2-methyl-3-oxopentanedithioate?
The InChIKey is ORCWQMXAWRZOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-4-6(8)5(2)7(9)10-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-methyl-3-oxopentanedithioate?
methyl 2-methyl-3-oxopentanedithioate has a molecular weight of 176.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-oxopentanedithioate is sourced from PubChem (CID 12743373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).