4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol

C19H10F6OS — CID 134374860

IUPAC4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol
SMILESFc1ccc(OC(F)(F)c2c(F)cc(-c3ccc(S)cc3)cc2F)cc1F
InChIInChI=1S/C19H10F6OS/c20-14-6-3-12(9-15(14)21)26-19(24,25)18-16(22)7-11(8-17(18)23)10-1-4-13(27)5-2-10/h1-9,27H
InChIKeyFQVOHILZUVAFCL-UHFFFAOYSA-N
MW400.34 g/mol
LogP6.33
Rot. Bonds4

About 4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol

4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol (PubChem CID 134374860) has the molecular formula C19H10F6OS and a molecular weight of 400.34 g/mol. Its IUPAC name is 4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol.

Molecular Properties

Compound Name4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol
PubChem CID134374860
Molecular FormulaC19H10F6OS
Molecular Weight400.34 g/mol
Exact Mass400.04
IUPAC Name4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol
SMILESFc1ccc(OC(F)(F)c2c(F)cc(-c3ccc(S)cc3)cc2F)cc1F
InChIInChI=1S/C19H10F6OS/c20-14-6-3-12(9-15(14)21)26-19(24,25)18-16(22)7-11(8-17(18)23)10-1-4-13(27)5-2-10/h1-9,27H
InChIKeyFQVOHILZUVAFCL-UHFFFAOYSA-N
XLogP6.33
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.34
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[[4-(3,4-difluorophenyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 58738372
2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(4-methylphenyl)pyridine
CID 145497031
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20752077
[4-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]phosphane
CID 130462382
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(4-fluorophenyl)benzene
CID 58738459
4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 20654242
2-[[4-[4-[[2,6-difluoro-4-(4-methylphenyl)phenyl]-difluoromethoxy]phenyl]sulfonylphenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 143238943
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-(2,4,6-trifluorophenyl)benzene
CID 58738425
5-(4-cyclopentylphenyl)-2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluorobenzene
CID 118283158
1-[[2,6-difluoro-4-(4-methylphenyl)phenyl]-difluoromethoxy]-4-(3,4-difluorophenyl)-2,3-difluorobenzene
CID 135223795
2-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134222331

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol?
The IUPAC name of 4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol (CID 134374860) is 4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol.
What is the SMILES notation for 4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol?
The canonical SMILES for 4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol is Fc1ccc(OC(F)(F)c2c(F)cc(-c3ccc(S)cc3)cc2F)cc1F.
What is the InChIKey of 4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol?
The InChIKey is FQVOHILZUVAFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6OS/c20-14-6-3-12(9-15(14)21)26-19(24,25)18-16(22)7-11(8-17(18)23)10-1-4-13(27)5-2-10/h1-9,27H.
What are the key properties of 4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol?
4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol has a molecular weight of 400.34 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]benzenethiol is sourced from PubChem (CID 134374860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).