S-(4-fluorophenyl) benzenecarbothioate

C13H9FOS — CID 721541

IUPACS-(4-fluorophenyl) benzenecarbothioate
SMILESO=C(Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C13H9FOS/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
InChIKeyPSPAKOZZEZNWJV-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.76
Rot. Bonds2

About S-(4-fluorophenyl) benzenecarbothioate

S-(4-fluorophenyl) benzenecarbothioate (PubChem CID 721541) has the molecular formula C13H9FOS and a molecular weight of 232.28 g/mol. Its IUPAC name is S-(4-fluorophenyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) benzenecarbothioate
PubChem CID721541
Molecular FormulaC13H9FOS
Molecular Weight232.28 g/mol
Exact Mass232.04
IUPAC NameS-(4-fluorophenyl) benzenecarbothioate
SMILESO=C(Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C13H9FOS/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
InChIKeyPSPAKOZZEZNWJV-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) benzenecarbothioate?
The IUPAC name of S-(4-fluorophenyl) benzenecarbothioate (CID 721541) is S-(4-fluorophenyl) benzenecarbothioate.
What is the SMILES notation for S-(4-fluorophenyl) benzenecarbothioate?
The canonical SMILES for S-(4-fluorophenyl) benzenecarbothioate is O=C(Sc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of S-(4-fluorophenyl) benzenecarbothioate?
The InChIKey is PSPAKOZZEZNWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FOS/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H.
What are the key properties of S-(4-fluorophenyl) benzenecarbothioate?
S-(4-fluorophenyl) benzenecarbothioate has a molecular weight of 232.28 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) benzenecarbothioate is sourced from PubChem (CID 721541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).