3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one

C8H16OS2 — CID 59524715

IUPAC3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one
SMILESCSSCCC(C)(C)C(C)=O
InChIInChI=1S/C8H16OS2/c1-7(9)8(2,3)5-6-11-10-4/h5-6H2,1-4H3
InChIKeyUECDQNRJEZLHGX-UHFFFAOYSA-N
MW192.35 g/mol
LogP3.00
Rot. Bonds5

About 3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one

3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one (PubChem CID 59524715) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one
PubChem CID59524715
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one
SMILESCSSCCC(C)(C)C(C)=O
InChIInChI=1S/C8H16OS2/c1-7(9)8(2,3)5-6-11-10-4/h5-6H2,1-4H3
InChIKeyUECDQNRJEZLHGX-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 53.00
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-5-(methyldisulfanyl)pentan-2-one?
The IUPAC name of 3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one (CID 59524715) is 3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one.
What is the SMILES notation for 3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one?
The canonical SMILES for 3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one is CSSCCC(C)(C)C(C)=O.
What is the InChIKey of 3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one?
The InChIKey is UECDQNRJEZLHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-7(9)8(2,3)5-6-11-10-4/h5-6H2,1-4H3.
What are the key properties of 3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one?
3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one has a molecular weight of 192.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(methyldisulfanyl)pentan-2-one is sourced from PubChem (CID 59524715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).