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

C7H8S2 — CID 141013799

IUPAC4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC12C=CC3SC3C1S2
InChIInChI=1S/C7H8S2/c1-7-3-2-4-5(8-4)6(7)9-7/h2-6H,1H3
InChIKeyKDIWEKJFLYTKPI-UHFFFAOYSA-N
MW156.27 g/mol
LogP1.91
Rot. Bonds

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

4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 141013799) has the molecular formula C7H8S2 and a molecular weight of 156.27 g/mol. Its IUPAC name is 4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID141013799
Molecular FormulaC7H8S2
Molecular Weight156.27 g/mol
Exact Mass156.01
IUPAC Name4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC12C=CC3SC3C1S2
InChIInChI=1S/C7H8S2/c1-7-3-2-4-5(8-4)6(7)9-7/h2-6H,1H3
InChIKeyKDIWEKJFLYTKPI-UHFFFAOYSA-N
XLogP1.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 51.91
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 4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene with MolForge

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Related Compounds

Benzene disulfide
CID 86611018
1-(Trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 152645010
4-(Trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 154234574
Cymoldisulfid
CID 129891161
2,8-Dithiadispiro[2.2.26.23]dec-9-ene
CID 300687
4-Propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 87537981
3,8-Dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane
CID 88746966
4-Propyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 140062124
1,7-Dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141046805
1,7-Di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141212409
4-Butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141318350
1,4-Dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141373006

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 141013799) is 4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is CC12C=CC3SC3C1S2.
What is the InChIKey of 4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is KDIWEKJFLYTKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S2/c1-7-3-2-4-5(8-4)6(7)9-7/h2-6H,1H3.
What are the key properties of 4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 156.27 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 141013799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).