1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene

C13H16F4S — CID 91228829

IUPAC1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene
SMILESCC1=C(F)C(F)=C(SC2CCCCC2)C(F)C1F
InChIInChI=1S/C13H16F4S/c1-7-9(14)11(16)13(12(17)10(7)15)18-8-5-3-2-4-6-8/h8-9,11H,2-6H2,1H3
InChIKeyQNCYRWMJOWVNOO-UHFFFAOYSA-N
MW280.33 g/mol
LogP5.17
Rot. Bonds2

About 1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene

1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene (PubChem CID 91228829) has the molecular formula C13H16F4S and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene
PubChem CID91228829
Molecular FormulaC13H16F4S
Molecular Weight280.33 g/mol
Exact Mass280.09
IUPAC Name1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene
SMILESCC1=C(F)C(F)=C(SC2CCCCC2)C(F)C1F
InChIInChI=1S/C13H16F4S/c1-7-9(14)11(16)13(12(17)10(7)15)18-8-5-3-2-4-6-8/h8-9,11H,2-6H2,1H3
InChIKeyQNCYRWMJOWVNOO-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.33
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Ethyl-2,3,5,6-tetrafluoro-4-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 71165200
1-Tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene
CID 91022781
1,3,4,6-Tetrafluoro-5-hexylsulfanyl-2-methylcyclohexene
CID 147651616
1-(4-Fluorocyclohex-3-en-1-yl)sulfanyl-4-methylcyclohexa-1,3-diene
CID 156124377
3-Fluoro-1-(1-fluoroethyl)-2-propylsulfanylcyclohexa-1,3-diene
CID 156304581
2-(Difluoromethyl)-1,3-dimethyl-4-(2,2,2-trifluoroethylsulfanyl)cyclohexa-1,3-diene
CID 173040662

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene (CID 91228829) is 1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene is CC1=C(F)C(F)=C(SC2CCCCC2)C(F)C1F.
What is the InChIKey of 1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene?
The InChIKey is QNCYRWMJOWVNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4S/c1-7-9(14)11(16)13(12(17)10(7)15)18-8-5-3-2-4-6-8/h8-9,11H,2-6H2,1H3.
What are the key properties of 1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene?
1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene has a molecular weight of 280.33 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 91228829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).