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

C7H8S2 — CID 172556801

IUPAC1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC12SC1C=CC1SC12
InChIInChI=1S/C7H8S2/c1-7-5(9-7)3-2-4-6(7)8-4/h2-6H,1H3
InChIKeyMZCHZBZGOZCDID-UHFFFAOYSA-N
MW156.27 g/mol
LogP1.91
Rot. Bonds

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

1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 172556801) has the molecular formula C7H8S2 and a molecular weight of 156.27 g/mol. Its IUPAC name is 1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID172556801
Molecular FormulaC7H8S2
Molecular Weight156.27 g/mol
Exact Mass156.01
IUPAC Name1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC12SC1C=CC1SC12
InChIInChI=1S/C7H8S2/c1-7-5(9-7)3-2-4-6(7)8-4/h2-6H,1H3
InChIKeyMZCHZBZGOZCDID-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'}

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Related Compounds

Benzene disulfide
CID 86611018
1,2-Epithio-3-phenylpropane
CID 129788722
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
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-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 172556801) is 1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is CC12SC1C=CC1SC12.
What is the InChIKey of 1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is MZCHZBZGOZCDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S2/c1-7-5(9-7)3-2-4-6(7)8-4/h2-6H,1H3.
What are the key properties of 1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
1-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 1-methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 172556801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).