4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

C8H8S3 — CID 175172733

IUPAC4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESC1=CC2(C3CS3)SC2C2SC12
InChIInChI=1S/C8H8S3/c1-2-8(5-3-9-5)7(11-8)6-4(1)10-6/h1-2,4-7H,3H2
InChIKeyOLWXBXOXDTVLCU-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.01
Rot. Bonds1

About 4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 175172733) has the molecular formula C8H8S3 and a molecular weight of 200.35 g/mol. Its IUPAC name is 4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID175172733
Molecular FormulaC8H8S3
Molecular Weight200.35 g/mol
Exact Mass199.98
IUPAC Name4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESC1=CC2(C3CS3)SC2C2SC12
InChIInChI=1S/C8H8S3/c1-2-8(5-3-9-5)7(11-8)6-4(1)10-6/h1-2,4-7H,3H2
InChIKeyOLWXBXOXDTVLCU-UHFFFAOYSA-N
XLogP2.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 175172733) is 4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is C1=CC2(C3CS3)SC2C2SC12.
What is the InChIKey of 4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is OLWXBXOXDTVLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S3/c1-2-8(5-3-9-5)7(11-8)6-4(1)10-6/h1-2,4-7H,3H2.
What are the key properties of 4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 200.35 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiiran-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 175172733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).