4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol

C13H8F4S — CID 177164088

IUPAC4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol
SMILESFc1cc(F)c(F)c(Cc2ccc(S)cc2)c1F
InChIInChI=1S/C13H8F4S/c14-10-6-11(15)13(17)9(12(10)16)5-7-1-3-8(18)4-2-7/h1-4,6,18H,5H2
InChIKeyHQBVYXSCIFLTLV-UHFFFAOYSA-N
MW272.27 g/mol
LogP4.12
Rot. Bonds2

About 4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol

4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol (PubChem CID 177164088) has the molecular formula C13H8F4S and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol.

Molecular Properties

Compound Name4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol
PubChem CID177164088
Molecular FormulaC13H8F4S
Molecular Weight272.27 g/mol
Exact Mass272.03
IUPAC Name4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol
SMILESFc1cc(F)c(F)c(Cc2ccc(S)cc2)c1F
InChIInChI=1S/C13H8F4S/c14-10-6-11(15)13(17)9(12(10)16)5-7-1-3-8(18)4-2-7/h1-4,6,18H,5H2
InChIKeyHQBVYXSCIFLTLV-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5-pentafluoro-6-[(2,3,5,6-tetrafluorophenyl)methyl]benzene
CID 158676159
1,2,4,5-tetrafluoro-3-propylbenzene
CID 12944004
3-benzyl-2,4,5-trifluorobenzoic acid
CID 139623097
1,3-difluoro-5-methyl-2-[(4-methylphenyl)methyl]benzene
CID 134273607
2-(4-sulfanylphenyl)-N-(2,3,5-trifluorophenyl)acetamide
CID 107028637
2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol
CID 142950417
3-[(4-fluorophenyl)methyl]benzenethiol
CID 71774241
4-(3,4,5-trifluoro-N-methylanilino)benzenethiol
CID 177164204
1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone
CID 19967831
4-fluorobenzenethiol
CID 158914451
4-[(4-aminosulfanylphenyl)methyl]benzenethiol
CID 141368734
2-(2,3,5,6-tetrafluorophenyl)ethanol
CID 55267363

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol?
The IUPAC name of 4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol (CID 177164088) is 4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol.
What is the SMILES notation for 4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol?
The canonical SMILES for 4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol is Fc1cc(F)c(F)c(Cc2ccc(S)cc2)c1F.
What is the InChIKey of 4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol?
The InChIKey is HQBVYXSCIFLTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4S/c14-10-6-11(15)13(17)9(12(10)16)5-7-1-3-8(18)4-2-7/h1-4,6,18H,5H2.
What are the key properties of 4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol?
4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol has a molecular weight of 272.27 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol is sourced from PubChem (CID 177164088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).