1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene

C11H14F4S — CID 91022781

IUPAC1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene
SMILESCC1=C(F)C(F)=C(SC(C)(C)C)C(F)C1F
InChIInChI=1S/C11H14F4S/c1-5-6(12)8(14)10(9(15)7(5)13)16-11(2,3)4/h6,8H,1-4H3
InChIKeyHZTRTURWLRSCLS-UHFFFAOYSA-N
MW254.29 g/mol
LogP4.63
Rot. Bonds1

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

1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene (PubChem CID 91022781) has the molecular formula C11H14F4S and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene
PubChem CID91022781
Molecular FormulaC11H14F4S
Molecular Weight254.29 g/mol
Exact Mass254.08
IUPAC Name1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene
SMILESCC1=C(F)C(F)=C(SC(C)(C)C)C(F)C1F
InChIInChI=1S/C11H14F4S/c1-5-6(12)8(14)10(9(15)7(5)13)16-11(2,3)4/h6,8H,1-4H3
InChIKeyHZTRTURWLRSCLS-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene (CID 91022781) is 1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene is CC1=C(F)C(F)=C(SC(C)(C)C)C(F)C1F.
What is the InChIKey of 1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene?
The InChIKey is HZTRTURWLRSCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4S/c1-5-6(12)8(14)10(9(15)7(5)13)16-11(2,3)4/h6,8H,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene?
1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene has a molecular weight of 254.29 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-2,3,5,6-tetrafluoro-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 91022781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).