3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one

C11H22OS2 — CID 88908327

IUPAC3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one
SMILESCCCSSCCCC(C)(C)C(C)=O
InChIInChI=1S/C11H22OS2/c1-5-8-13-14-9-6-7-11(3,4)10(2)12/h5-9H2,1-4H3
InChIKeyGCEONJAFONTMQR-UHFFFAOYSA-N
MW234.43 g/mol
LogP4.17
Rot. Bonds8

About 3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one

3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one (PubChem CID 88908327) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one
PubChem CID88908327
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one
SMILESCCCSSCCCC(C)(C)C(C)=O
InChIInChI=1S/C11H22OS2/c1-5-8-13-14-9-6-7-11(3,4)10(2)12/h5-9H2,1-4H3
InChIKeyGCEONJAFONTMQR-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one?
The IUPAC name of 3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one (CID 88908327) is 3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one.
What is the SMILES notation for 3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one?
The canonical SMILES for 3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one is CCCSSCCCC(C)(C)C(C)=O.
What is the InChIKey of 3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one?
The InChIKey is GCEONJAFONTMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-5-8-13-14-9-6-7-11(3,4)10(2)12/h5-9H2,1-4H3.
What are the key properties of 3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one?
3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one has a molecular weight of 234.43 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(propyldisulfanyl)hexan-2-one is sourced from PubChem (CID 88908327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).