3-ethenyl-3,4-dihydrodithiine 1-oxide

C6H8OS2 — CID 5315238

IUPAC3-ethenyl-3,4-dihydrodithiine 1-oxide
SMILESC=CC1CC=CS(=O)S1
InChIInChI=1S/C6H8OS2/c1-2-6-4-3-5-9(7)8-6/h2-3,5-6H,1,4H2
InChIKeyIWDPMNNWJRZOQX-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.86
Rot. Bonds1

About 3-ethenyl-3,4-dihydrodithiine 1-oxide

3-ethenyl-3,4-dihydrodithiine 1-oxide (PubChem CID 5315238) has the molecular formula C6H8OS2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 3-ethenyl-3,4-dihydrodithiine 1-oxide.

Molecular Properties

Compound Name3-ethenyl-3,4-dihydrodithiine 1-oxide
PubChem CID5315238
Molecular FormulaC6H8OS2
Molecular Weight160.26 g/mol
Exact Mass160.00
IUPAC Name3-ethenyl-3,4-dihydrodithiine 1-oxide
SMILESC=CC1CC=CS(=O)S1
InChIInChI=1S/C6H8OS2/c1-2-6-4-3-5-9(7)8-6/h2-3,5-6H,1,4H2
InChIKeyIWDPMNNWJRZOQX-UHFFFAOYSA-N
XLogP1.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-3,4-dihydrodithiine 1-oxide?
The IUPAC name of 3-ethenyl-3,4-dihydrodithiine 1-oxide (CID 5315238) is 3-ethenyl-3,4-dihydrodithiine 1-oxide.
What is the SMILES notation for 3-ethenyl-3,4-dihydrodithiine 1-oxide?
The canonical SMILES for 3-ethenyl-3,4-dihydrodithiine 1-oxide is C=CC1CC=CS(=O)S1.
What is the InChIKey of 3-ethenyl-3,4-dihydrodithiine 1-oxide?
The InChIKey is IWDPMNNWJRZOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS2/c1-2-6-4-3-5-9(7)8-6/h2-3,5-6H,1,4H2.
What are the key properties of 3-ethenyl-3,4-dihydrodithiine 1-oxide?
3-ethenyl-3,4-dihydrodithiine 1-oxide has a molecular weight of 160.26 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-3,4-dihydrodithiine 1-oxide is sourced from PubChem (CID 5315238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).