4,4-bis(methylsulfanyl)butan-2-one

C6H12OS2 — CID 12529762

IUPAC4,4-bis(methylsulfanyl)butan-2-one
SMILESCSC(CC(C)=O)SC
InChIInChI=1S/C6H12OS2/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
InChIKeyXQYCKOJMVKASRI-UHFFFAOYSA-N
MW164.29 g/mol
LogP2.02
Rot. Bonds4

About 4,4-bis(methylsulfanyl)butan-2-one

4,4-bis(methylsulfanyl)butan-2-one (PubChem CID 12529762) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 4,4-bis(methylsulfanyl)butan-2-one.

Molecular Properties

Compound Name4,4-bis(methylsulfanyl)butan-2-one
PubChem CID12529762
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name4,4-bis(methylsulfanyl)butan-2-one
SMILESCSC(CC(C)=O)SC
InChIInChI=1S/C6H12OS2/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
InChIKeyXQYCKOJMVKASRI-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 52.02
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 4,4-bis(methylsulfanyl)butan-2-one?
The IUPAC name of 4,4-bis(methylsulfanyl)butan-2-one (CID 12529762) is 4,4-bis(methylsulfanyl)butan-2-one.
What is the SMILES notation for 4,4-bis(methylsulfanyl)butan-2-one?
The canonical SMILES for 4,4-bis(methylsulfanyl)butan-2-one is CSC(CC(C)=O)SC.
What is the InChIKey of 4,4-bis(methylsulfanyl)butan-2-one?
The InChIKey is XQYCKOJMVKASRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3.
What are the key properties of 4,4-bis(methylsulfanyl)butan-2-one?
4,4-bis(methylsulfanyl)butan-2-one has a molecular weight of 164.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(methylsulfanyl)butan-2-one is sourced from PubChem (CID 12529762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).