3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione

C8H8S3 — CID 20873012

IUPAC3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione
SMILESS=C1SC2C3C=CC(C3)C2S1
InChIInChI=1S/C8H8S3/c9-8-10-6-4-1-2-5(3-4)7(6)11-8/h1-2,4-7H,3H2
InChIKeyIHNJTMDDTTWUSB-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.69
Rot. Bonds

About 3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione

3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione (PubChem CID 20873012) has the molecular formula C8H8S3 and a molecular weight of 200.35 g/mol. Its IUPAC name is 3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione.

Molecular Properties

Compound Name3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione
PubChem CID20873012
Molecular FormulaC8H8S3
Molecular Weight200.35 g/mol
Exact Mass199.98
IUPAC Name3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione
SMILESS=C1SC2C3C=CC(C3)C2S1
InChIInChI=1S/C8H8S3/c9-8-10-6-4-1-2-5(3-4)7(6)11-8/h1-2,4-7H,3H2
InChIKeyIHNJTMDDTTWUSB-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-Difluoro-3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene
CID 20873011
Spiro[bicyclo[2.2.1]hept-5-ene-2,2'-[1,3]dithiolane]
CID 576303
(1R,2S,6R,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene
CID 3034346
(1'R,4'R)-spiro[1,3-dithiolane-2,5'-bicyclo[2.2.1]hept-2-ene]
CID 21668814
3,4,5-Trithiatricyclo[5.2.1.02,6]dec-8-ene
CID 13760264
3,5-Dithiatricyclo[5.2.1.02,6]dec-8-ene
CID 135297883
10-Methyl-3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene
CID 173097168
(1R,2R,6S,7S)-3,4,5-trithiatricyclo[5.2.1.02,6]dec-8-ene
CID 13760265

Frequently Asked Questions

What is the IUPAC name of 3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione?
The IUPAC name of 3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione (CID 20873012) is 3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione.
What is the SMILES notation for 3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione?
The canonical SMILES for 3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione is S=C1SC2C3C=CC(C3)C2S1.
What is the InChIKey of 3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione?
The InChIKey is IHNJTMDDTTWUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S3/c9-8-10-6-4-1-2-5(3-4)7(6)11-8/h1-2,4-7H,3H2.
What are the key properties of 3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione?
3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione has a molecular weight of 200.35 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dithiatricyclo[5.2.1.02,6]dec-8-ene-4-thione is sourced from PubChem (CID 20873012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).