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

C12H20S2 — CID 88746966

IUPAC3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane
SMILESC1=CC2SC2C2SC12.CCCCCC
InChIInChI=1S/C6H6S2.C6H14/c1-2-4-6(8-4)5-3(1)7-5;1-3-5-6-4-2/h1-6H;3-6H2,1-2H3
InChIKeyXIMNVGHWSPCNBJ-UHFFFAOYSA-N
MW228.43 g/mol
LogP4.11
Rot. Bonds3

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

3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane (PubChem CID 88746966) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane.

Molecular Properties

Compound Name3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane
PubChem CID88746966
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Name3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane
SMILESC1=CC2SC2C2SC12.CCCCCC
InChIInChI=1S/C6H6S2.C6H14/c1-2-4-6(8-4)5-3(1)7-5;1-3-5-6-4-2/h1-6H;3-6H2,1-2H3
InChIKeyXIMNVGHWSPCNBJ-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane?
The IUPAC name of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane (CID 88746966) is 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane.
What is the SMILES notation for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane?
The canonical SMILES for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane is C1=CC2SC2C2SC12.CCCCCC.
What is the InChIKey of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane?
The InChIKey is XIMNVGHWSPCNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S2.C6H14/c1-2-4-6(8-4)5-3(1)7-5;1-3-5-6-4-2/h1-6H;3-6H2,1-2H3.
What are the key properties of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane?
3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane has a molecular weight of 228.43 g/mol, XLogP of 4.11, 3 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;hexane is sourced from PubChem (CID 88746966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).