1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

C15H24S2 — CID 166450006

IUPAC1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC(C)C1=CC2(C(C)C)SC2C2(C(C)C)SC12
InChIInChI=1S/C15H24S2/c1-8(2)11-7-14(9(3)4)13(17-14)15(10(5)6)12(11)16-15/h7-10,12-13H,1-6H3
InChIKeyOITHGRRJTHVJTP-UHFFFAOYSA-N
MW268.49 g/mol
LogP4.60
Rot. Bonds3

About 1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 166450006) has the molecular formula C15H24S2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID166450006
Molecular FormulaC15H24S2
Molecular Weight268.49 g/mol
Exact Mass268.13
IUPAC Name1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC(C)C1=CC2(C(C)C)SC2C2(C(C)C)SC12
InChIInChI=1S/C15H24S2/c1-8(2)11-7-14(9(3)4)13(17-14)15(10(5)6)12(11)16-15/h7-10,12-13H,1-6H3
InChIKeyOITHGRRJTHVJTP-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 54.60
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

2-Methyl-2-(4-methylcyclohex-3-en-1-yl)thiirane
CID 20270579
Cymoldisulfid
CID 129891161
4-Propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 87537981
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-Bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 150711732
(1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene
CID 155277058
4-Tert-butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 160510208

Frequently Asked Questions

What is the IUPAC name of 1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 166450006) is 1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is CC(C)C1=CC2(C(C)C)SC2C2(C(C)C)SC12.
What is the InChIKey of 1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is OITHGRRJTHVJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S2/c1-8(2)11-7-14(9(3)4)13(17-14)15(10(5)6)12(11)16-15/h7-10,12-13H,1-6H3.
What are the key properties of 1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 268.49 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-tri(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 166450006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).