dithiolan-4-one

C3H4OS2 — CID 22227502

IUPACdithiolan-4-one
SMILESO=C1CSSC1
InChIInChI=1S/C3H4OS2/c4-3-1-5-6-2-3/h1-2H2
InChIKeyPGYWUWQYVHAHLN-UHFFFAOYSA-N
MW120.20 g/mol
LogP0.95
Rot. Bonds

About dithiolan-4-one

dithiolan-4-one (PubChem CID 22227502) has the molecular formula C3H4OS2 and a molecular weight of 120.20 g/mol. Its IUPAC name is dithiolan-4-one.

Molecular Properties

Compound Namedithiolan-4-one
PubChem CID22227502
Molecular FormulaC3H4OS2
Molecular Weight120.20 g/mol
Exact Mass119.97
IUPAC Namedithiolan-4-one
SMILESO=C1CSSC1
InChIInChI=1S/C3H4OS2/c4-3-1-5-6-2-3/h1-2H2
InChIKeyPGYWUWQYVHAHLN-UHFFFAOYSA-N
XLogP0.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dithiolan-4-one?
The IUPAC name of dithiolan-4-one (CID 22227502) is dithiolan-4-one.
What is the SMILES notation for dithiolan-4-one?
The canonical SMILES for dithiolan-4-one is O=C1CSSC1.
What is the InChIKey of dithiolan-4-one?
The InChIKey is PGYWUWQYVHAHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4OS2/c4-3-1-5-6-2-3/h1-2H2.
What are the key properties of dithiolan-4-one?
dithiolan-4-one has a molecular weight of 120.20 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dithiolan-4-one is sourced from PubChem (CID 22227502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).