4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

C9H12S2 — CID 87537981

IUPAC4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC(C)C12C=CC3SC3C1S2
InChIInChI=1S/C9H12S2/c1-5(2)9-4-3-6-7(10-6)8(9)11-9/h3-8H,1-2H3
InChIKeyJATUCKOGEZIRGJ-UHFFFAOYSA-N
MW184.33 g/mol
LogP2.55
Rot. Bonds1

About 4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 87537981) has the molecular formula C9H12S2 and a molecular weight of 184.33 g/mol. Its IUPAC name is 4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID87537981
Molecular FormulaC9H12S2
Molecular Weight184.33 g/mol
Exact Mass184.04
IUPAC Name4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC(C)C12C=CC3SC3C1S2
InChIInChI=1S/C9H12S2/c1-5(2)9-4-3-6-7(10-6)8(9)11-9/h3-8H,1-2H3
InChIKeyJATUCKOGEZIRGJ-UHFFFAOYSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 87537981) is 4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is CC(C)C12C=CC3SC3C1S2.
What is the InChIKey of 4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is JATUCKOGEZIRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S2/c1-5(2)9-4-3-6-7(10-6)8(9)11-9/h3-8H,1-2H3.
What are the key properties of 4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 184.33 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 87537981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).