4-methyl-1,1-bis(methylsulfanyl)pentan-3-one

C8H16OS2 — CID 10965363

IUPAC4-methyl-1,1-bis(methylsulfanyl)pentan-3-one
SMILESCSC(CC(=O)C(C)C)SC
InChIInChI=1S/C8H16OS2/c1-6(2)7(9)5-8(10-3)11-4/h6,8H,5H2,1-4H3
InChIKeyVSGNWCWKWDVGRI-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.65
Rot. Bonds5

About 4-methyl-1,1-bis(methylsulfanyl)pentan-3-one

4-methyl-1,1-bis(methylsulfanyl)pentan-3-one (PubChem CID 10965363) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 4-methyl-1,1-bis(methylsulfanyl)pentan-3-one.

Molecular Properties

Compound Name4-methyl-1,1-bis(methylsulfanyl)pentan-3-one
PubChem CID10965363
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name4-methyl-1,1-bis(methylsulfanyl)pentan-3-one
SMILESCSC(CC(=O)C(C)C)SC
InChIInChI=1S/C8H16OS2/c1-6(2)7(9)5-8(10-3)11-4/h6,8H,5H2,1-4H3
InChIKeyVSGNWCWKWDVGRI-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-bis(methylsulfanyl)pentan-3-one?
The IUPAC name of 4-methyl-1,1-bis(methylsulfanyl)pentan-3-one (CID 10965363) is 4-methyl-1,1-bis(methylsulfanyl)pentan-3-one.
What is the SMILES notation for 4-methyl-1,1-bis(methylsulfanyl)pentan-3-one?
The canonical SMILES for 4-methyl-1,1-bis(methylsulfanyl)pentan-3-one is CSC(CC(=O)C(C)C)SC.
What is the InChIKey of 4-methyl-1,1-bis(methylsulfanyl)pentan-3-one?
The InChIKey is VSGNWCWKWDVGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-6(2)7(9)5-8(10-3)11-4/h6,8H,5H2,1-4H3.
What are the key properties of 4-methyl-1,1-bis(methylsulfanyl)pentan-3-one?
4-methyl-1,1-bis(methylsulfanyl)pentan-3-one has a molecular weight of 192.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-bis(methylsulfanyl)pentan-3-one is sourced from PubChem (CID 10965363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).