4-(butan-2-yldisulfanyl)pentan-2-one

C9H18OS2 — CID 162715141

IUPAC4-(butan-2-yldisulfanyl)pentan-2-one
SMILESCCC(C)SSC(C)CC(C)=O
InChIInChI=1S/C9H18OS2/c1-5-8(3)11-12-9(4)6-7(2)10/h8-9H,5-6H2,1-4H3
InChIKeyJSLSGKWUYUKCLD-UHFFFAOYSA-N
MW206.38 g/mol
LogP3.53
Rot. Bonds6

About 4-(butan-2-yldisulfanyl)pentan-2-one

4-(butan-2-yldisulfanyl)pentan-2-one (PubChem CID 162715141) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 4-(butan-2-yldisulfanyl)pentan-2-one.

Molecular Properties

Compound Name4-(butan-2-yldisulfanyl)pentan-2-one
PubChem CID162715141
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name4-(butan-2-yldisulfanyl)pentan-2-one
SMILESCCC(C)SSC(C)CC(C)=O
InChIInChI=1S/C9H18OS2/c1-5-8(3)11-12-9(4)6-7(2)10/h8-9H,5-6H2,1-4H3
InChIKeyJSLSGKWUYUKCLD-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-yldisulfanyl)pentan-2-one?
The IUPAC name of 4-(butan-2-yldisulfanyl)pentan-2-one (CID 162715141) is 4-(butan-2-yldisulfanyl)pentan-2-one.
What is the SMILES notation for 4-(butan-2-yldisulfanyl)pentan-2-one?
The canonical SMILES for 4-(butan-2-yldisulfanyl)pentan-2-one is CCC(C)SSC(C)CC(C)=O.
What is the InChIKey of 4-(butan-2-yldisulfanyl)pentan-2-one?
The InChIKey is JSLSGKWUYUKCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-5-8(3)11-12-9(4)6-7(2)10/h8-9H,5-6H2,1-4H3.
What are the key properties of 4-(butan-2-yldisulfanyl)pentan-2-one?
4-(butan-2-yldisulfanyl)pentan-2-one has a molecular weight of 206.38 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-yldisulfanyl)pentan-2-one is sourced from PubChem (CID 162715141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).