(4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane

C8H11F5S — CID 134877796

IUPAC(4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane
SMILESCC1=C(C)CC(S(F)(F)(F)(F)F)=CC1
InChIInChI=1S/C8H11F5S/c1-6-3-4-8(5-7(6)2)14(9,10,11,12)13/h4H,3,5H2,1-2H3
InChIKeyBPPHRZBXRMHKSD-UHFFFAOYSA-N
MW234.23 g/mol
LogP5.30
Rot. Bonds1

About (4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane

(4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane (PubChem CID 134877796) has the molecular formula C8H11F5S and a molecular weight of 234.23 g/mol. Its IUPAC name is (4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name(4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane
PubChem CID134877796
Molecular FormulaC8H11F5S
Molecular Weight234.23 g/mol
Exact Mass234.05
IUPAC Name(4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane
SMILESCC1=C(C)CC(S(F)(F)(F)(F)F)=CC1
InChIInChI=1S/C8H11F5S/c1-6-3-4-8(5-7(6)2)14(9,10,11,12)13/h4H,3,5H2,1-2H3
InChIKeyBPPHRZBXRMHKSD-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.23
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]-pentafluoro-lambda6-sulfane
CID 143857757
trifluoro-[(3E,5E)-3-fluoro-7-methylidenenona-1,3,5-trien-5-yl]-lambda4-sulfane
CID 170367921
pentafluoro-[(2E,6Z)-octa-2,6-dien-3-yl]-lambda6-sulfane
CID 143330422
Cyclohexa-1,5-dien-1-yl(pentafluoro)-lambda6-sulfane;ethane
CID 145589495

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane?
The IUPAC name of (4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane (CID 134877796) is (4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane.
What is the SMILES notation for (4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane?
The canonical SMILES for (4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane is CC1=C(C)CC(S(F)(F)(F)(F)F)=CC1.
What is the InChIKey of (4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane?
The InChIKey is BPPHRZBXRMHKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5S/c1-6-3-4-8(5-7(6)2)14(9,10,11,12)13/h4H,3,5H2,1-2H3.
What are the key properties of (4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane?
(4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane has a molecular weight of 234.23 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethylcyclohexa-1,4-dien-1-yl)-pentafluoro-λ6-sulfane is sourced from PubChem (CID 134877796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).