4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one

C7H14OS2 — CID 12010355

IUPAC4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one
SMILESCSCC(CSC)C(C)=O
InChIInChI=1S/C7H14OS2/c1-6(8)7(4-9-2)5-10-3/h7H,4-5H2,1-3H3
InChIKeyVNHVQLYHOPMCII-UHFFFAOYSA-N
MW178.32 g/mol
LogP1.92
Rot. Bonds5

About 4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one

4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one (PubChem CID 12010355) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one.

Molecular Properties

Compound Name4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one
PubChem CID12010355
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one
SMILESCSCC(CSC)C(C)=O
InChIInChI=1S/C7H14OS2/c1-6(8)7(4-9-2)5-10-3/h7H,4-5H2,1-3H3
InChIKeyVNHVQLYHOPMCII-UHFFFAOYSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one?
The IUPAC name of 4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one (CID 12010355) is 4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one.
What is the SMILES notation for 4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one?
The canonical SMILES for 4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one is CSCC(CSC)C(C)=O.
What is the InChIKey of 4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one?
The InChIKey is VNHVQLYHOPMCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-6(8)7(4-9-2)5-10-3/h7H,4-5H2,1-3H3.
What are the key properties of 4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one?
4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one has a molecular weight of 178.32 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-(methylsulfanylmethyl)butan-2-one is sourced from PubChem (CID 12010355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).