pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane

C7H9F5S — CID 134405226

IUPACpentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane
SMILESCC1=CCC(S(F)(F)(F)(F)F)C=C1
InChIInChI=1S/C7H9F5S/c1-6-2-4-7(5-3-6)13(8,9,10,11)12/h2-4,7H,5H2,1H3
InChIKeyBYYPSSZYWVUHKT-UHFFFAOYSA-N
MW220.21 g/mol
LogP4.56
Rot. Bonds1

About pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane

pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane (PubChem CID 134405226) has the molecular formula C7H9F5S and a molecular weight of 220.21 g/mol. Its IUPAC name is pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane
PubChem CID134405226
Molecular FormulaC7H9F5S
Molecular Weight220.21 g/mol
Exact Mass220.03
IUPAC Namepentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane
SMILESCC1=CCC(S(F)(F)(F)(F)F)C=C1
InChIInChI=1S/C7H9F5S/c1-6-2-4-7(5-3-6)13(8,9,10,11)12/h2-4,7H,5H2,1H3
InChIKeyBYYPSSZYWVUHKT-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane?
The IUPAC name of pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane (CID 134405226) is pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane.
What is the SMILES notation for pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane?
The canonical SMILES for pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane is CC1=CCC(S(F)(F)(F)(F)F)C=C1.
What is the InChIKey of pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane?
The InChIKey is BYYPSSZYWVUHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5S/c1-6-2-4-7(5-3-6)13(8,9,10,11)12/h2-4,7H,5H2,1H3.
What are the key properties of pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane?
pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane has a molecular weight of 220.21 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-(4-methylcyclohexa-2,4-dien-1-yl)-λ6-sulfane is sourced from PubChem (CID 134405226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).