bicyclo[4.2.0]octa-1,3,5-triene-7-thione

C8H6S — CID 54565931

IUPACbicyclo[4.2.0]octa-1,3,5-triene-7-thione
SMILESS=C1Cc2ccccc21
InChIInChI=1S/C8H6S/c9-8-5-6-3-1-2-4-7(6)8/h1-4H,5H2
InChIKeyRGNWMJZUQVKBNC-UHFFFAOYSA-N
MW134.20 g/mol
LogP1.96
Rot. Bonds

About bicyclo[4.2.0]octa-1,3,5-triene-7-thione

bicyclo[4.2.0]octa-1,3,5-triene-7-thione (PubChem CID 54565931) has the molecular formula C8H6S and a molecular weight of 134.20 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1,3,5-triene-7-thione.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-1,3,5-triene-7-thione
PubChem CID54565931
Molecular FormulaC8H6S
Molecular Weight134.20 g/mol
Exact Mass134.02
IUPAC Namebicyclo[4.2.0]octa-1,3,5-triene-7-thione
SMILESS=C1Cc2ccccc21
InChIInChI=1S/C8H6S/c9-8-5-6-3-1-2-4-7(6)8/h1-4H,5H2
InChIKeyRGNWMJZUQVKBNC-UHFFFAOYSA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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azane;9H-fluorene;hydrobromide
CID 174352852
ethene;9H-fluorene
CID 159544077
bicyclo[4.2.0]octa-1,3,5-triene;9H-fluorene
CID 161235205
9H-fluorene;oxophosphane
CID 174601741
9H-fluorene;oxozirconium
CID 174355249
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene-7-thione?
The IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene-7-thione (CID 54565931) is bicyclo[4.2.0]octa-1,3,5-triene-7-thione.
What is the SMILES notation for bicyclo[4.2.0]octa-1,3,5-triene-7-thione?
The canonical SMILES for bicyclo[4.2.0]octa-1,3,5-triene-7-thione is S=C1Cc2ccccc21.
What is the InChIKey of bicyclo[4.2.0]octa-1,3,5-triene-7-thione?
The InChIKey is RGNWMJZUQVKBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6S/c9-8-5-6-3-1-2-4-7(6)8/h1-4H,5H2.
What are the key properties of bicyclo[4.2.0]octa-1,3,5-triene-7-thione?
bicyclo[4.2.0]octa-1,3,5-triene-7-thione has a molecular weight of 134.20 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]octa-1,3,5-triene-7-thione is sourced from PubChem (CID 54565931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).