2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol

C13H4F8S — CID 144962072

IUPAC2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(S)c(F)c2F)c(F)c1F
InChIInChI=1S/C13H4F8S/c1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h22H,1H3
InChIKeyGIQWVRGEJVKFKY-UHFFFAOYSA-N
MW344.23 g/mol
LogP5.06
Rot. Bonds1

About 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol

2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol (PubChem CID 144962072) has the molecular formula C13H4F8S and a molecular weight of 344.23 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol
PubChem CID144962072
Molecular FormulaC13H4F8S
Molecular Weight344.23 g/mol
Exact Mass343.99
IUPAC Name2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(S)c(F)c2F)c(F)c1F
InChIInChI=1S/C13H4F8S/c1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h22H,1H3
InChIKeyGIQWVRGEJVKFKY-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.23
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol (CID 144962072) is 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol is Cc1c(F)c(F)c(-c2c(F)c(F)c(S)c(F)c2F)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol?
The InChIKey is GIQWVRGEJVKFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F8S/c1-2-5(14)7(16)3(8(17)6(2)15)4-9(18)11(20)13(22)12(21)10(4)19/h22H,1H3.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol?
2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol has a molecular weight of 344.23 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)benzenethiol is sourced from PubChem (CID 144962072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).