4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol

C14H6F8S2 — CID 166653974

IUPAC4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol
SMILESCCSc1c(F)c(F)c(-c2c(F)c(F)c(S)c(F)c2F)c(F)c1F
InChIInChI=1S/C14H6F8S2/c1-2-24-14-11(21)7(17)4(8(18)12(14)22)3-5(15)9(19)13(23)10(20)6(3)16/h23H,2H2,1H3
InChIKeyMLFRYPBUXDZDQX-UHFFFAOYSA-N
MW390.32 g/mol
LogP5.87
Rot. Bonds3

About 4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol

4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol (PubChem CID 166653974) has the molecular formula C14H6F8S2 and a molecular weight of 390.32 g/mol. Its IUPAC name is 4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol.

Molecular Properties

Compound Name4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol
PubChem CID166653974
Molecular FormulaC14H6F8S2
Molecular Weight390.32 g/mol
Exact Mass389.98
IUPAC Name4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol
SMILESCCSc1c(F)c(F)c(-c2c(F)c(F)c(S)c(F)c2F)c(F)c1F
InChIInChI=1S/C14H6F8S2/c1-2-24-14-11(21)7(17)4(8(18)12(14)22)3-5(15)9(19)13(23)10(20)6(3)16/h23H,2H2,1H3
InChIKeyMLFRYPBUXDZDQX-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.32
LogP ≤ 55.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol?
The IUPAC name of 4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol (CID 166653974) is 4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol.
What is the SMILES notation for 4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol?
The canonical SMILES for 4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol is CCSc1c(F)c(F)c(-c2c(F)c(F)c(S)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol?
The InChIKey is MLFRYPBUXDZDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F8S2/c1-2-24-14-11(21)7(17)4(8(18)12(14)22)3-5(15)9(19)13(23)10(20)6(3)16/h23H,2H2,1H3.
What are the key properties of 4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol?
4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol has a molecular weight of 390.32 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfanyl-2,3,5,6-tetrafluorophenyl)-2,3,5,6-tetrafluorobenzenethiol is sourced from PubChem (CID 166653974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).