1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene

C14H18F6OS — CID 11727757

IUPAC1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene
SMILESCCCS(=O)C1=C(C(F)(F)C(F)(F)C(F)F)CC(C)=C(C)C1
InChIInChI=1S/C14H18F6OS/c1-4-5-22(21)11-7-9(3)8(2)6-10(11)13(17,18)14(19,20)12(15)16/h12H,4-7H2,1-3H3
InChIKeyPQSNVVKPXWRBEP-UHFFFAOYSA-N
MW348.35 g/mol
LogP5.07
Rot. Bonds6

About 1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene

1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene (PubChem CID 11727757) has the molecular formula C14H18F6OS and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene
PubChem CID11727757
Molecular FormulaC14H18F6OS
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene
SMILESCCCS(=O)C1=C(C(F)(F)C(F)(F)C(F)F)CC(C)=C(C)C1
InChIInChI=1S/C14H18F6OS/c1-4-5-22(21)11-7-9(3)8(2)6-10(11)13(17,18)14(19,20)12(15)16/h12H,4-7H2,1-3H3
InChIKeyPQSNVVKPXWRBEP-UHFFFAOYSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.35
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Difluoromethyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene
CID 10868653
1,3,4,6-Tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene
CID 147651616
1,4-Cyclohexadiene, 1-(difluoromethyl)-4,5-dimethyl-2-(propylsulfonyl)-
CID 11807551
4,5-dimethyl-2-(1,1,2,2,3,3,4,4-octafluorobutyl)-3,6-dihydro-2H-thiopyran
CID 14145341

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene (CID 11727757) is 1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene is CCCS(=O)C1=C(C(F)(F)C(F)(F)C(F)F)CC(C)=C(C)C1.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene?
The InChIKey is PQSNVVKPXWRBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6OS/c1-4-5-22(21)11-7-9(3)8(2)6-10(11)13(17,18)14(19,20)12(15)16/h12H,4-7H2,1-3H3.
What are the key properties of 1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene?
1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene has a molecular weight of 348.35 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3-hexafluoropropyl)-4,5-dimethyl-2-propylsulfinylcyclohexa-1,4-diene is sourced from PubChem (CID 11727757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).