3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane

C7H10S2 — CID 175606471

IUPAC3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane
SMILESC.C1=CC2SC2C2SC12
InChIInChI=1S/C6H6S2.CH4/c1-2-4-6(8-4)5-3(1)7-5;/h1-6H;1H4
InChIKeyKOQULVXLHSBPKX-UHFFFAOYSA-N
MW158.29 g/mol
LogP2.16
Rot. Bonds

About 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane

3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane (PubChem CID 175606471) has the molecular formula C7H10S2 and a molecular weight of 158.29 g/mol. Its IUPAC name is 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane.

Molecular Properties

Compound Name3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane
PubChem CID175606471
Molecular FormulaC7H10S2
Molecular Weight158.29 g/mol
Exact Mass158.02
IUPAC Name3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane
SMILESC.C1=CC2SC2C2SC12
InChIInChI=1S/C6H6S2.CH4/c1-2-4-6(8-4)5-3(1)7-5;/h1-6H;1H4
InChIKeyKOQULVXLHSBPKX-UHFFFAOYSA-N
XLogP2.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

p-Fluorobenzenedisulfide
CID 154100241
7-Thiabicyclo[4.1.0]hept-3-ene
CID 12581883
Benzene disulfide
CID 86611018
1-Fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 87538700
1,6-Difluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 150272162
3,8-Dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane
CID 88746966
3-Sulfanylidene-3lambda4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol
CID 88755306
4-Propyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 140062124
4-Methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141013799
1,7-Dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141046805
3,8-Dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol
CID 141280562
4-Butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141318350

Frequently Asked Questions

What is the IUPAC name of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane?
The IUPAC name of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane (CID 175606471) is 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane.
What is the SMILES notation for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane?
The canonical SMILES for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane is C.C1=CC2SC2C2SC12.
What is the InChIKey of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane?
The InChIKey is KOQULVXLHSBPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S2.CH4/c1-2-4-6(8-4)5-3(1)7-5;/h1-6H;1H4.
What are the key properties of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane?
3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane has a molecular weight of 158.29 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;methane is sourced from PubChem (CID 175606471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).