3H-dithiolo[3,4-b][1,4]dithiin-6-one

C5H4OS4 — CID 164576899

IUPAC3H-dithiolo[3,4-b][1,4]dithiin-6-one
SMILESO=C1CSC2=C(SSC2)S1
InChIInChI=1S/C5H4OS4/c6-4-2-7-3-1-8-10-5(3)9-4/h1-2H2
InChIKeyYDTJKEPKAFERDB-UHFFFAOYSA-N
MW208.35 g/mol
LogP2.56
Rot. Bonds

About 3H-dithiolo[3,4-b][1,4]dithiin-6-one

3H-dithiolo[3,4-b][1,4]dithiin-6-one (PubChem CID 164576899) has the molecular formula C5H4OS4 and a molecular weight of 208.35 g/mol. Its IUPAC name is 3H-dithiolo[3,4-b][1,4]dithiin-6-one.

Molecular Properties

Compound Name3H-dithiolo[3,4-b][1,4]dithiin-6-one
PubChem CID164576899
Molecular FormulaC5H4OS4
Molecular Weight208.35 g/mol
Exact Mass207.91
IUPAC Name3H-dithiolo[3,4-b][1,4]dithiin-6-one
SMILESO=C1CSC2=C(SSC2)S1
InChIInChI=1S/C5H4OS4/c6-4-2-7-3-1-8-10-5(3)9-4/h1-2H2
InChIKeyYDTJKEPKAFERDB-UHFFFAOYSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3H-dithiolo[3,4-b][1,4]dithiin-6-one?
The IUPAC name of 3H-dithiolo[3,4-b][1,4]dithiin-6-one (CID 164576899) is 3H-dithiolo[3,4-b][1,4]dithiin-6-one.
What is the SMILES notation for 3H-dithiolo[3,4-b][1,4]dithiin-6-one?
The canonical SMILES for 3H-dithiolo[3,4-b][1,4]dithiin-6-one is O=C1CSC2=C(SSC2)S1.
What is the InChIKey of 3H-dithiolo[3,4-b][1,4]dithiin-6-one?
The InChIKey is YDTJKEPKAFERDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4OS4/c6-4-2-7-3-1-8-10-5(3)9-4/h1-2H2.
What are the key properties of 3H-dithiolo[3,4-b][1,4]dithiin-6-one?
3H-dithiolo[3,4-b][1,4]dithiin-6-one has a molecular weight of 208.35 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-dithiolo[3,4-b][1,4]dithiin-6-one is sourced from PubChem (CID 164576899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).