4-ethenyl-4H-trithiine

C5H6S3 — CID 42633408

IUPAC4-ethenyl-4H-trithiine
SMILESC=CC1C=CSSS1
InChIInChI=1S/C5H6S3/c1-2-5-3-4-6-8-7-5/h2-5H,1H2
InChIKeyADXBTXNVYLKNKO-UHFFFAOYSA-N
MW162.30 g/mol
LogP3.10
Rot. Bonds1

About 4-ethenyl-4H-trithiine

4-ethenyl-4H-trithiine (PubChem CID 42633408) has the molecular formula C5H6S3 and a molecular weight of 162.30 g/mol. Its IUPAC name is 4-ethenyl-4H-trithiine.

Molecular Properties

Compound Name4-ethenyl-4H-trithiine
PubChem CID42633408
Molecular FormulaC5H6S3
Molecular Weight162.30 g/mol
Exact Mass161.96
IUPAC Name4-ethenyl-4H-trithiine
SMILESC=CC1C=CSSS1
InChIInChI=1S/C5H6S3/c1-2-5-3-4-6-8-7-5/h2-5H,1H2
InChIKeyADXBTXNVYLKNKO-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-ethenyl-4H-trithiine?
The IUPAC name of 4-ethenyl-4H-trithiine (CID 42633408) is 4-ethenyl-4H-trithiine.
What is the SMILES notation for 4-ethenyl-4H-trithiine?
The canonical SMILES for 4-ethenyl-4H-trithiine is C=CC1C=CSSS1.
What is the InChIKey of 4-ethenyl-4H-trithiine?
The InChIKey is ADXBTXNVYLKNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6S3/c1-2-5-3-4-6-8-7-5/h2-5H,1H2.
What are the key properties of 4-ethenyl-4H-trithiine?
4-ethenyl-4H-trithiine has a molecular weight of 162.30 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-4H-trithiine is sourced from PubChem (CID 42633408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).