3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one

C9H18O2S2 — CID 134600084

IUPAC3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one
SMILESCSSCCCOC(C)(C)C(C)=O
InChIInChI=1S/C9H18O2S2/c1-8(10)9(2,3)11-6-5-7-13-12-4/h5-7H2,1-4H3
InChIKeyASSBZZNULKOXML-UHFFFAOYSA-N
MW222.37 g/mol
LogP2.77
Rot. Bonds7

About 3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one

3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one (PubChem CID 134600084) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is 3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one
PubChem CID134600084
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Name3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one
SMILESCSSCCCOC(C)(C)C(C)=O
InChIInChI=1S/C9H18O2S2/c1-8(10)9(2,3)11-6-5-7-13-12-4/h5-7H2,1-4H3
InChIKeyASSBZZNULKOXML-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-hexoxy-3-methylbutan-2-one
CID 164846460
(3R)-3-[3-(methyldisulfanyl)propoxy]butan-2-one
CID 134600091
3-(3-methoxy-3-methylbutoxy)-3-methylbutan-2-one
CID 123396731
4-(methyldisulfanyl)butanamide
CID 163680091
N-methyl-6-(2-methyl-3-oxobutan-2-yl)oxy-N-propylhexanamide
CID 146426413
3,3-dipentoxybutan-2-one
CID 163406006
2-(methyldisulfanyl)ethyl 2-methylpropanoate
CID 160539499
3-methyl-3-[(2-methyl-3-oxobutan-2-yl)oxyamino]oxybutan-2-one
CID 170257893
3-(ethylaminooxy)-3-methylbutan-2-one
CID 90967748
2-hexoxy-2-methylpropanoic acid
CID 114989010
2-(5,5-dimethylhexoxy)-2,4,4-trimethylpentan-3-one
CID 159964177
1-(methyldisulfanyl)-2-[2-(methyldisulfanyl)ethylsulfanyl]ethane
CID 165390493

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one?
The IUPAC name of 3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one (CID 134600084) is 3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one.
What is the SMILES notation for 3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one?
The canonical SMILES for 3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one is CSSCCCOC(C)(C)C(C)=O.
What is the InChIKey of 3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one?
The InChIKey is ASSBZZNULKOXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-8(10)9(2,3)11-6-5-7-13-12-4/h5-7H2,1-4H3.
What are the key properties of 3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one?
3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one has a molecular weight of 222.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-(methyldisulfanyl)propoxy]butan-2-one is sourced from PubChem (CID 134600084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).