methyl 4,4-dimethyl-3-oxopentanedithioate

C8H14OS2 — CID 125492406

IUPACmethyl 4,4-dimethyl-3-oxopentanedithioate
SMILESCSC(=S)CC(=O)C(C)(C)C
InChIInChI=1S/C8H14OS2/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3
InChIKeyWQJNGAUGCDEJBE-UHFFFAOYSA-N
MW190.33 g/mol
LogP2.68
Rot. Bonds2

About methyl 4,4-dimethyl-3-oxopentanedithioate

methyl 4,4-dimethyl-3-oxopentanedithioate (PubChem CID 125492406) has the molecular formula C8H14OS2 and a molecular weight of 190.33 g/mol. Its IUPAC name is methyl 4,4-dimethyl-3-oxopentanedithioate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-3-oxopentanedithioate
PubChem CID125492406
Molecular FormulaC8H14OS2
Molecular Weight190.33 g/mol
Exact Mass190.05
IUPAC Namemethyl 4,4-dimethyl-3-oxopentanedithioate
SMILESCSC(=S)CC(=O)C(C)(C)C
InChIInChI=1S/C8H14OS2/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3
InChIKeyWQJNGAUGCDEJBE-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 52.68
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

praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
2,2,6,6-tetramethyl-5-methylideneheptan-3-one
CID 89173069
O-methyl (3,3-dimethyl-2-oxobutyl)sulfanylmethanethioate
CID 101453401
5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
CID 174907853
zinc bis(5,5-dimethylhexane-2,4-dione)
CID 134608015
dysprosium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174851533
iron(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 90213888
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
CID 174851540
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)
CID 175018021

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-3-oxopentanedithioate?
The IUPAC name of methyl 4,4-dimethyl-3-oxopentanedithioate (CID 125492406) is methyl 4,4-dimethyl-3-oxopentanedithioate.
What is the SMILES notation for methyl 4,4-dimethyl-3-oxopentanedithioate?
The canonical SMILES for methyl 4,4-dimethyl-3-oxopentanedithioate is CSC(=S)CC(=O)C(C)(C)C.
What is the InChIKey of methyl 4,4-dimethyl-3-oxopentanedithioate?
The InChIKey is WQJNGAUGCDEJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3.
What are the key properties of methyl 4,4-dimethyl-3-oxopentanedithioate?
methyl 4,4-dimethyl-3-oxopentanedithioate has a molecular weight of 190.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-3-oxopentanedithioate is sourced from PubChem (CID 125492406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).