3-[(3-fluorophenyl)methoxy]benzenethiol

C13H11FOS — CID 149048494

IUPAC3-[(3-fluorophenyl)methoxy]benzenethiol
SMILESFc1cccc(COc2cccc(S)c2)c1
InChIInChI=1S/C13H11FOS/c14-11-4-1-3-10(7-11)9-15-12-5-2-6-13(16)8-12/h1-8,16H,9H2
InChIKeyQJGILYBDCJBAIJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.69
Rot. Bonds3

About 3-[(3-fluorophenyl)methoxy]benzenethiol

3-[(3-fluorophenyl)methoxy]benzenethiol (PubChem CID 149048494) has the molecular formula C13H11FOS and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methoxy]benzenethiol.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methoxy]benzenethiol
PubChem CID149048494
Molecular FormulaC13H11FOS
Molecular Weight234.30 g/mol
Exact Mass234.05
IUPAC Name3-[(3-fluorophenyl)methoxy]benzenethiol
SMILESFc1cccc(COc2cccc(S)c2)c1
InChIInChI=1S/C13H11FOS/c14-11-4-1-3-10(7-11)9-15-12-5-2-6-13(16)8-12/h1-8,16H,9H2
InChIKeyQJGILYBDCJBAIJ-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.69
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

ethane;1-ethyl-3-[(3-fluorophenyl)methoxy]benzene
CID 176690950
1,2-difluoro-4-[(3-fluorophenyl)methoxy]benzene
CID 112788397
1-fluoro-3-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 91656323
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
3-[(3-fluorophenyl)methoxy]pyridine
CID 18758418
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
2-[3-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 60604617
1-(chloromethyl)-4-[(3-fluorophenyl)methoxy]benzene
CID 29038126
[4-[(3-fluorophenyl)methoxy]phenyl]methanol
CID 887902
N-[[3-[(3-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39372695
4-[(3-fluorophenoxy)methyl]benzene-1,2-diol
CID 117220383
(1R)-2,2,2-trifluoro-1-[3-[(3-fluorophenyl)methoxy]phenyl]ethanamine
CID 66512164

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methoxy]benzenethiol?
The IUPAC name of 3-[(3-fluorophenyl)methoxy]benzenethiol (CID 149048494) is 3-[(3-fluorophenyl)methoxy]benzenethiol.
What is the SMILES notation for 3-[(3-fluorophenyl)methoxy]benzenethiol?
The canonical SMILES for 3-[(3-fluorophenyl)methoxy]benzenethiol is Fc1cccc(COc2cccc(S)c2)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methoxy]benzenethiol?
The InChIKey is QJGILYBDCJBAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FOS/c14-11-4-1-3-10(7-11)9-15-12-5-2-6-13(16)8-12/h1-8,16H,9H2.
What are the key properties of 3-[(3-fluorophenyl)methoxy]benzenethiol?
3-[(3-fluorophenyl)methoxy]benzenethiol has a molecular weight of 234.30 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methoxy]benzenethiol is sourced from PubChem (CID 149048494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).