1-[3-(methyldisulfanyl)propoxy]propan-2-one

C7H14O2S2 — CID 134600077

IUPAC1-[3-(methyldisulfanyl)propoxy]propan-2-one
SMILESCSSCCCOCC(C)=O
InChIInChI=1S/C7H14O2S2/c1-7(8)6-9-4-3-5-11-10-2/h3-6H2,1-2H3
InChIKeyASYCMOVZCFCFPQ-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.99
Rot. Bonds7

About 1-[3-(methyldisulfanyl)propoxy]propan-2-one

1-[3-(methyldisulfanyl)propoxy]propan-2-one (PubChem CID 134600077) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-[3-(methyldisulfanyl)propoxy]propan-2-one.

Molecular Properties

Compound Name1-[3-(methyldisulfanyl)propoxy]propan-2-one
PubChem CID134600077
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name1-[3-(methyldisulfanyl)propoxy]propan-2-one
SMILESCSSCCCOCC(C)=O
InChIInChI=1S/C7H14O2S2/c1-7(8)6-9-4-3-5-11-10-2/h3-6H2,1-2H3
InChIKeyASYCMOVZCFCFPQ-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methyldisulfanyl)propoxy]propan-2-one?
The IUPAC name of 1-[3-(methyldisulfanyl)propoxy]propan-2-one (CID 134600077) is 1-[3-(methyldisulfanyl)propoxy]propan-2-one.
What is the SMILES notation for 1-[3-(methyldisulfanyl)propoxy]propan-2-one?
The canonical SMILES for 1-[3-(methyldisulfanyl)propoxy]propan-2-one is CSSCCCOCC(C)=O.
What is the InChIKey of 1-[3-(methyldisulfanyl)propoxy]propan-2-one?
The InChIKey is ASYCMOVZCFCFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-7(8)6-9-4-3-5-11-10-2/h3-6H2,1-2H3.
What are the key properties of 1-[3-(methyldisulfanyl)propoxy]propan-2-one?
1-[3-(methyldisulfanyl)propoxy]propan-2-one has a molecular weight of 194.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methyldisulfanyl)propoxy]propan-2-one is sourced from PubChem (CID 134600077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).