2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol

C12H3ClF6S — CID 170318836

IUPAC2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol
SMILESFc1cc(Cl)c(S)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H3ClF6S/c13-4-2-5(14)3(1-6(4)20)7-8(15)10(17)12(19)11(18)9(7)16/h1-2,20H
InChIKeyLVFZUXXVSSHOMD-UHFFFAOYSA-N
MW328.66 g/mol
LogP5.13
Rot. Bonds1

About 2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol

2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol (PubChem CID 170318836) has the molecular formula C12H3ClF6S and a molecular weight of 328.66 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol
PubChem CID170318836
Molecular FormulaC12H3ClF6S
Molecular Weight328.66 g/mol
Exact Mass327.95
IUPAC Name2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol
SMILESFc1cc(Cl)c(S)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H3ClF6S/c13-4-2-5(14)3(1-6(4)20)7-8(15)10(17)12(19)11(18)9(7)16/h1-2,20H
InChIKeyLVFZUXXVSSHOMD-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.66
LogP ≤ 55.13
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-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol?
The IUPAC name of 2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol (CID 170318836) is 2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol.
What is the SMILES notation for 2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol?
The canonical SMILES for 2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol is Fc1cc(Cl)c(S)cc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol?
The InChIKey is LVFZUXXVSSHOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3ClF6S/c13-4-2-5(14)3(1-6(4)20)7-8(15)10(17)12(19)11(18)9(7)16/h1-2,20H.
What are the key properties of 2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol?
2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol has a molecular weight of 328.66 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol is sourced from PubChem (CID 170318836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).