3-[(4-fluorophenyl)methyl]benzenethiol

C13H11FS — CID 71774241

IUPAC3-[(4-fluorophenyl)methyl]benzenethiol
SMILESFc1ccc(Cc2cccc(S)c2)cc1
InChIInChI=1S/C13H11FS/c14-12-6-4-10(5-7-12)8-11-2-1-3-13(15)9-11/h1-7,9,15H,8H2
InChIKeyPWAMFFWBCBSVSZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.71
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]benzenethiol

3-[(4-fluorophenyl)methyl]benzenethiol (PubChem CID 71774241) has the molecular formula C13H11FS and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]benzenethiol.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]benzenethiol
PubChem CID71774241
Molecular FormulaC13H11FS
Molecular Weight218.30 g/mol
Exact Mass218.06
IUPAC Name3-[(4-fluorophenyl)methyl]benzenethiol
SMILESFc1ccc(Cc2cccc(S)c2)cc1
InChIInChI=1S/C13H11FS/c14-12-6-4-10(5-7-12)8-11-2-1-3-13(15)9-11/h1-7,9,15H,8H2
InChIKeyPWAMFFWBCBSVSZ-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.71
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

2-fluoro-5-[(4-fluorophenyl)methyl]benzenethiol
CID 142950417
1-fluoro-4-[2-[3-[(4-fluorophenyl)methyl]phenyl]ethynyl]benzene
CID 142261528
2-benzyl-7-fluoronaphthalene
CID 54552488
1-fluoro-3-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 134862529
2-fluoro-4-[(4-fluorophenyl)methyl]phenol
CID 151291019
1,3,5-tris[[3-[(3-benzylphenyl)methyl]phenyl]methyl]benzene
CID 100946405
2-[(4-fluorophenyl)methyl]-1,3-dimethylbenzene
CID 158519534
3-[(3-fluorophenyl)methoxy]benzenethiol
CID 149048494
3-[(benzylamino)methyl]benzenethiol
CID 145471607
4-benzyl-2-(4-fluorophenyl)pyridine
CID 162708320
4-fluorobenzenethiol
CID 158914451
2-benzyl-9-(4-fluorophenyl)carbazole
CID 161167976

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]benzenethiol?
The IUPAC name of 3-[(4-fluorophenyl)methyl]benzenethiol (CID 71774241) is 3-[(4-fluorophenyl)methyl]benzenethiol.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]benzenethiol?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]benzenethiol is Fc1ccc(Cc2cccc(S)c2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]benzenethiol?
The InChIKey is PWAMFFWBCBSVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FS/c14-12-6-4-10(5-7-12)8-11-2-1-3-13(15)9-11/h1-7,9,15H,8H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]benzenethiol?
3-[(4-fluorophenyl)methyl]benzenethiol has a molecular weight of 218.30 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]benzenethiol is sourced from PubChem (CID 71774241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).