4-fluorobenzenethiol

C12H10F2S2 — CID 158914451

IUPAC4-fluorobenzenethiol
SMILESFc1ccc(S)cc1.Fc1ccc(S)cc1
InChIInChI=1S/2C6H5FS/c2*7-5-1-3-6(8)4-2-5/h2*1-4,8H
InChIKeyJHBCWQQAKZBCPI-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.23
Rot. Bonds

About 4-fluorobenzenethiol

4-fluorobenzenethiol (PubChem CID 158914451) has the molecular formula C12H10F2S2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-fluorobenzenethiol.

Molecular Properties

Compound Name4-fluorobenzenethiol
PubChem CID158914451
Molecular FormulaC12H10F2S2
Molecular Weight256.34 g/mol
Exact Mass256.02
IUPAC Name4-fluorobenzenethiol
SMILESFc1ccc(S)cc1.Fc1ccc(S)cc1
InChIInChI=1S/2C6H5FS/c2*7-5-1-3-6(8)4-2-5/h2*1-4,8H
InChIKeyJHBCWQQAKZBCPI-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenethiol?
The IUPAC name of 4-fluorobenzenethiol (CID 158914451) is 4-fluorobenzenethiol.
What is the SMILES notation for 4-fluorobenzenethiol?
The canonical SMILES for 4-fluorobenzenethiol is Fc1ccc(S)cc1.Fc1ccc(S)cc1.
What is the InChIKey of 4-fluorobenzenethiol?
The InChIKey is JHBCWQQAKZBCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5FS/c2*7-5-1-3-6(8)4-2-5/h2*1-4,8H.
What are the key properties of 4-fluorobenzenethiol?
4-fluorobenzenethiol has a molecular weight of 256.34 g/mol, XLogP of 4.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenethiol is sourced from PubChem (CID 158914451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).