1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

C8H10S2 — CID 141373006

IUPAC1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC12C=CC3SC3(C)C1S2
InChIInChI=1S/C8H10S2/c1-7-4-3-5-8(2,9-5)6(7)10-7/h3-6H,1-2H3
InChIKeyMZOZTWSAGAIODP-UHFFFAOYSA-N
MW170.30 g/mol
LogP2.30
Rot. Bonds

About 1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 141373006) has the molecular formula C8H10S2 and a molecular weight of 170.30 g/mol. Its IUPAC name is 1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID141373006
Molecular FormulaC8H10S2
Molecular Weight170.30 g/mol
Exact Mass170.02
IUPAC Name1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC12C=CC3SC3(C)C1S2
InChIInChI=1S/C8H10S2/c1-7-4-3-5-8(2,9-5)6(7)10-7/h3-6H,1-2H3
InChIKeyMZOZTWSAGAIODP-UHFFFAOYSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 52.30
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'}

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Related Compounds

1,2-Epithio-4-phenylbutane
CID 129744397
1,2-Epithio-3-phenylpropane
CID 129788722
1-(Trifluoromethyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 152645010
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 141373006) is 1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is CC12C=CC3SC3(C)C1S2.
What is the InChIKey of 1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is MZOZTWSAGAIODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S2/c1-7-4-3-5-8(2,9-5)6(7)10-7/h3-6H,1-2H3.
What are the key properties of 1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 170.30 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 141373006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).