2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol

C13H10F2S — CID 142950417

IUPAC2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol
SMILESFc1ccc(Cc2ccc(F)c(S)c2)cc1
InChIInChI=1S/C13H10F2S/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)13(16)8-10/h1-6,8,16H,7H2
InChIKeyDXKODSUOWKHEEW-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.84
Rot. Bonds2

About 2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol

2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol (PubChem CID 142950417) has the molecular formula C13H10F2S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol.

Molecular Properties

Compound Name2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol
PubChem CID142950417
Molecular FormulaC13H10F2S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol
SMILESFc1ccc(Cc2ccc(F)c(S)c2)cc1
InChIInChI=1S/C13H10F2S/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)13(16)8-10/h1-6,8,16H,7H2
InChIKeyDXKODSUOWKHEEW-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-2-fluorobenzenethiol
CID 90352898
3-[(4-fluorophenyl)methyl]benzenethiol
CID 71774241
2-fluoro-4-[(4-fluorophenyl)methyl]phenol
CID 151291019
1-[[4-(4-chlorophenyl)sulfonylphenyl]methyl]-4-(4-fluorophenyl)sulfonylbenzene
CID 139652969
1-fluoro-4-[2-[3-[(4-fluorophenyl)methyl]phenyl]ethynyl]benzene
CID 142261528
2-[4-[(4-fluorophenyl)methyl]phenyl]acetonitrile
CID 14461233
3-fluoro-4-[(4-fluorophenyl)methyl]aniline
CID 22600023
1,2-difluoro-4-[(4-propan-2-ylphenyl)methyl]benzene
CID 177076550
4-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 39243567
2-benzyl-7-fluoronaphthalene
CID 54552488
1-[5-[(4-fluorophenyl)methyl]-2-hydroxyphenyl]ethanone
CID 70901994
4-[(2,3,5,6-tetrafluorophenyl)methyl]benzenethiol
CID 177164088

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol?
The IUPAC name of 2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol (CID 142950417) is 2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol.
What is the SMILES notation for 2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol?
The canonical SMILES for 2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol is Fc1ccc(Cc2ccc(F)c(S)c2)cc1.
What is the InChIKey of 2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol?
The InChIKey is DXKODSUOWKHEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2S/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)13(16)8-10/h1-6,8,16H,7H2.
What are the key properties of 2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol?
2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol has a molecular weight of 236.29 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol is sourced from PubChem (CID 142950417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).