1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene

C13H20F4S — CID 147651616

IUPAC1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene
SMILESCCCCCCSC1C(F)C(F)=C(C)C(F)C1F
InChIInChI=1S/C13H20F4S/c1-3-4-5-6-7-18-13-11(16)9(14)8(2)10(15)12(13)17/h9,11-13H,3-7H2,1-2H3
InChIKeyGJPOAMQJXHAPGE-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.94
Rot. Bonds6

About 1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene

1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene (PubChem CID 147651616) has the molecular formula C13H20F4S and a molecular weight of 284.36 g/mol. Its IUPAC name is 1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene.

Molecular Properties

Compound Name1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene
PubChem CID147651616
Molecular FormulaC13H20F4S
Molecular Weight284.36 g/mol
Exact Mass284.12
IUPAC Name1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene
SMILESCCCCCCSC1C(F)C(F)=C(C)C(F)C1F
InChIInChI=1S/C13H20F4S/c1-3-4-5-6-7-18-13-11(16)9(14)8(2)10(15)12(13)17/h9,11-13H,3-7H2,1-2H3
InChIKeyGJPOAMQJXHAPGE-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Fluoro-3,4-dimethyl-6-(trifluoromethyl)-2,5-dihydrothiopyran
CID 85975912
2,2,3,3,4,4-Hexafluoro-7,8-dimethyl-1,10-dithiaspiro[4.5]dec-7-ene
CID 86007747
6-Ethylsulfanyl-6-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dimethyl-2,5-dihydrothiopyran
CID 102330988
4,5-Dimethyl-2-n-heptyl-3,6-dihydro-2h-thiapyran
CID 15130803
1-Ethylsulfanyl-3,3,4,4,5,5-hexafluoro-2-(trifluoromethyl)cyclopentene
CID 12947671
4,5-Dimethyl-2-(trifluoromethyl)-3,6-dihydro-2H-thiopyran
CID 24978403
1-Ethyl-2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 71165200
1-Cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene
CID 91228829
2-Ethyl-4-methyl-5-(trifluoromethyl)-2,3-dihydrothiophene
CID 117849093
(E,2R)-2,4-difluoro-3-methyl-7-(3,3,3-trifluoropropylsulfanyl)hept-3-ene
CID 146847216
3,4-Dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydrothiopyran
CID 154316299
3-Fluoro-1-(1-fluoroethyl)-2-propylsulfanylcyclohexa-1,3-diene
CID 156304581

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene?
The IUPAC name of 1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene (CID 147651616) is 1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene.
What is the SMILES notation for 1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene?
The canonical SMILES for 1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene is CCCCCCSC1C(F)C(F)=C(C)C(F)C1F.
What is the InChIKey of 1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene?
The InChIKey is GJPOAMQJXHAPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4S/c1-3-4-5-6-7-18-13-11(16)9(14)8(2)10(15)12(13)17/h9,11-13H,3-7H2,1-2H3.
What are the key properties of 1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene?
1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene has a molecular weight of 284.36 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene is sourced from PubChem (CID 147651616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).