5-methyl-4-(methyldisulfanyl)furan-3-one

C6H8O2S2 — CID 87342861

IUPAC5-methyl-4-(methyldisulfanyl)furan-3-one
SMILESCSSC1=C(C)OCC1=O
InChIInChI=1S/C6H8O2S2/c1-4-6(10-9-2)5(7)3-8-4/h3H2,1-2H3
InChIKeyCYTVLDCYSNBNSP-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.83
Rot. Bonds2

About 5-methyl-4-(methyldisulfanyl)furan-3-one

5-methyl-4-(methyldisulfanyl)furan-3-one (PubChem CID 87342861) has the molecular formula C6H8O2S2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 5-methyl-4-(methyldisulfanyl)furan-3-one.

Molecular Properties

Compound Name5-methyl-4-(methyldisulfanyl)furan-3-one
PubChem CID87342861
Molecular FormulaC6H8O2S2
Molecular Weight176.26 g/mol
Exact Mass176.00
IUPAC Name5-methyl-4-(methyldisulfanyl)furan-3-one
SMILESCSSC1=C(C)OCC1=O
InChIInChI=1S/C6H8O2S2/c1-4-6(10-9-2)5(7)3-8-4/h3H2,1-2H3
InChIKeyCYTVLDCYSNBNSP-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(methyldisulfanyl)furan-3-one?
The IUPAC name of 5-methyl-4-(methyldisulfanyl)furan-3-one (CID 87342861) is 5-methyl-4-(methyldisulfanyl)furan-3-one.
What is the SMILES notation for 5-methyl-4-(methyldisulfanyl)furan-3-one?
The canonical SMILES for 5-methyl-4-(methyldisulfanyl)furan-3-one is CSSC1=C(C)OCC1=O.
What is the InChIKey of 5-methyl-4-(methyldisulfanyl)furan-3-one?
The InChIKey is CYTVLDCYSNBNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S2/c1-4-6(10-9-2)5(7)3-8-4/h3H2,1-2H3.
What are the key properties of 5-methyl-4-(methyldisulfanyl)furan-3-one?
5-methyl-4-(methyldisulfanyl)furan-3-one has a molecular weight of 176.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(methyldisulfanyl)furan-3-one is sourced from PubChem (CID 87342861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).