3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one

C8H16OS2 — CID 15208279

IUPAC3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one
SMILESCSC(SC)C(=O)C(C)(C)C
InChIInChI=1S/C8H16OS2/c1-8(2,3)6(9)7(10-4)11-5/h7H,1-5H3
InChIKeyKIXWECAUQVPOJL-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.65
Rot. Bonds3

About 3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one

3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one (PubChem CID 15208279) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one
PubChem CID15208279
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one
SMILESCSC(SC)C(=O)C(C)(C)C
InChIInChI=1S/C8H16OS2/c1-8(2,3)6(9)7(10-4)11-5/h7H,1-5H3
InChIKeyKIXWECAUQVPOJL-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one (CID 15208279) is 3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one is CSC(SC)C(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one?
The InChIKey is KIXWECAUQVPOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-8(2,3)6(9)7(10-4)11-5/h7H,1-5H3.
What are the key properties of 3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one?
3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one has a molecular weight of 192.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-one is sourced from PubChem (CID 15208279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).