methyl 4-methyl-3-oxopentanedithioate

C7H12OS2 — CID 130026884

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

About methyl 4-methyl-3-oxopentanedithioate

methyl 4-methyl-3-oxopentanedithioate (PubChem CID 130026884) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is methyl 4-methyl-3-oxopentanedithioate.

Molecular Properties

Compound Namemethyl 4-methyl-3-oxopentanedithioate
PubChem CID130026884
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Namemethyl 4-methyl-3-oxopentanedithioate
SMILESCSC(=S)CC(=O)C(C)C
InChIInChI=1S/C7H12OS2/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3
InChIKeyIKVDAOFXUSIGIO-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'}

Analyze methyl 4-methyl-3-oxopentanedithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-oxopentanedithioate?
The IUPAC name of methyl 4-methyl-3-oxopentanedithioate (CID 130026884) is methyl 4-methyl-3-oxopentanedithioate.
What is the SMILES notation for methyl 4-methyl-3-oxopentanedithioate?
The canonical SMILES for methyl 4-methyl-3-oxopentanedithioate is CSC(=S)CC(=O)C(C)C.
What is the InChIKey of methyl 4-methyl-3-oxopentanedithioate?
The InChIKey is IKVDAOFXUSIGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-5(2)6(8)4-7(9)10-3/h5H,4H2,1-3H3.
What are the key properties of methyl 4-methyl-3-oxopentanedithioate?
methyl 4-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 4-methyl-3-oxopentanedithioate is sourced from PubChem (CID 130026884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).