1-(methyldisulfanyl)pentan-3-one

C6H12OS2 — CID 91237691

IUPAC1-(methyldisulfanyl)pentan-3-one
SMILESCCC(=O)CCSSC
InChIInChI=1S/C6H12OS2/c1-3-6(7)4-5-9-8-2/h3-5H2,1-2H3
InChIKeyKNAHXDMCOFDZAF-UHFFFAOYSA-N
MW164.29 g/mol
LogP2.37
Rot. Bonds5

About 1-(methyldisulfanyl)pentan-3-one

1-(methyldisulfanyl)pentan-3-one (PubChem CID 91237691) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 1-(methyldisulfanyl)pentan-3-one.

Molecular Properties

Compound Name1-(methyldisulfanyl)pentan-3-one
PubChem CID91237691
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name1-(methyldisulfanyl)pentan-3-one
SMILESCCC(=O)CCSSC
InChIInChI=1S/C6H12OS2/c1-3-6(7)4-5-9-8-2/h3-5H2,1-2H3
InChIKeyKNAHXDMCOFDZAF-UHFFFAOYSA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 52.37
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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Related Compounds

1-(3-oxopentylsulfanyl)pentan-3-one
CID 15238666
1-(3-oxopentyldisulfanyl)undecan-3-one
CID 159485018
hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763
6-hydroxy-7-[2-hydroxy-7-(methyldisulfanyl)-5-oxoheptoxy]-1-(methyldisulfanyl)heptan-3-one
CID 158517225
4,7-dioxononanoic acid
CID 131853038
4-(methyldisulfanyl)butanamide
CID 163680091
heptadecane-3,7,11,15-tetrone
CID 160942813
1-(methyldisulfanyl)propane
CID 16592
9-oxoundecanoic acid
CID 5282986
triethyl(3-oxopentyl)azanium
CID 135052891
methane;undecane-3,9-dione
CID 158816586
pentan-3-one;trihydrochloride
CID 172711203

Frequently Asked Questions

What is the IUPAC name of 1-(methyldisulfanyl)pentan-3-one?
The IUPAC name of 1-(methyldisulfanyl)pentan-3-one (CID 91237691) is 1-(methyldisulfanyl)pentan-3-one.
What is the SMILES notation for 1-(methyldisulfanyl)pentan-3-one?
The canonical SMILES for 1-(methyldisulfanyl)pentan-3-one is CCC(=O)CCSSC.
What is the InChIKey of 1-(methyldisulfanyl)pentan-3-one?
The InChIKey is KNAHXDMCOFDZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-3-6(7)4-5-9-8-2/h3-5H2,1-2H3.
What are the key properties of 1-(methyldisulfanyl)pentan-3-one?
1-(methyldisulfanyl)pentan-3-one has a molecular weight of 164.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methyldisulfanyl)pentan-3-one is sourced from PubChem (CID 91237691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).