2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol

C13H7F5OS — CID 144560588

IUPAC2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol
SMILESFCc1ccc(Oc2c(F)c(F)c(S)c(F)c2F)cc1
InChIInChI=1S/C13H7F5OS/c14-5-6-1-3-7(4-2-6)19-12-8(15)10(17)13(20)11(18)9(12)16/h1-4,20H,5H2
InChIKeyJKYSQPYPAROVTF-UHFFFAOYSA-N
MW306.26 g/mol
LogP4.79
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol

2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol (PubChem CID 144560588) has the molecular formula C13H7F5OS and a molecular weight of 306.26 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol
PubChem CID144560588
Molecular FormulaC13H7F5OS
Molecular Weight306.26 g/mol
Exact Mass306.01
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol
SMILESFCc1ccc(Oc2c(F)c(F)c(S)c(F)c2F)cc1
InChIInChI=1S/C13H7F5OS/c14-5-6-1-3-7(4-2-6)19-12-8(15)10(17)13(20)11(18)9(12)16/h1-4,20H,5H2
InChIKeyJKYSQPYPAROVTF-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol (CID 144560588) is 2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol is FCc1ccc(Oc2c(F)c(F)c(S)c(F)c2F)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol?
The InChIKey is JKYSQPYPAROVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5OS/c14-5-6-1-3-7(4-2-6)19-12-8(15)10(17)13(20)11(18)9(12)16/h1-4,20H,5H2.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol?
2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol has a molecular weight of 306.26 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(fluoromethyl)phenoxy]benzenethiol is sourced from PubChem (CID 144560588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).