2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol

C20H5F13S — CID 46848111

IUPAC2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(CCS)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C20H5F13S/c21-8-3(1-2-34)9(22)11(24)4(10(8)23)5-12(25)14(27)6(15(28)13(5)26)7-16(29)18(31)20(33)19(32)17(7)30/h34H,1-2H2
InChIKeyYUWMVZAOKOHNOP-UHFFFAOYSA-N
MW524.30 g/mol
LogP7.30
Rot. Bonds4

About 2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol

2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol (PubChem CID 46848111) has the molecular formula C20H5F13S and a molecular weight of 524.30 g/mol. Its IUPAC name is 2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol.

Molecular Properties

Compound Name2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol
PubChem CID46848111
Molecular FormulaC20H5F13S
Molecular Weight524.30 g/mol
Exact Mass523.99
IUPAC Name2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol
SMILESFc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(CCS)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C20H5F13S/c21-8-3(1-2-34)9(22)11(24)4(10(8)23)5-12(25)14(27)6(15(28)13(5)26)7-16(29)18(31)20(33)19(32)17(7)30/h34H,1-2H2
InChIKeyYUWMVZAOKOHNOP-UHFFFAOYSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.30
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol?
The IUPAC name of 2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol (CID 46848111) is 2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol.
What is the SMILES notation for 2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol?
The canonical SMILES for 2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol is Fc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(CCS)c(F)c3F)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol?
The InChIKey is YUWMVZAOKOHNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H5F13S/c21-8-3(1-2-34)9(22)11(24)4(10(8)23)5-12(25)14(27)6(15(28)13(5)26)7-16(29)18(31)20(33)19(32)17(7)30/h34H,1-2H2.
What are the key properties of 2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol?
2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol has a molecular weight of 524.30 g/mol, XLogP of 7.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethanethiol is sourced from PubChem (CID 46848111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).