S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate

C15H12FNOS — CID 58895833

IUPACS-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(/C=N/c2ccc(F)cc2)cc1
InChIInChI=1S/C15H12FNOS/c1-11(18)19-15-8-2-12(3-9-15)10-17-14-6-4-13(16)5-7-14/h2-10H,1H3/b17-10+
InChIKeyYGOGKRMCARAXNU-LICLKQGHSA-N
MW273.33 g/mol
LogP4.21
Rot. Bonds3

About S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate

S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate (PubChem CID 58895833) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate
PubChem CID58895833
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC NameS-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(/C=N/c2ccc(F)cc2)cc1
InChIInChI=1S/C15H12FNOS/c1-11(18)19-15-8-2-12(3-9-15)10-17-14-6-4-13(16)5-7-14/h2-10H,1H3/b17-10+
InChIKeyYGOGKRMCARAXNU-LICLKQGHSA-N
XLogP4.21
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate (CID 58895833) is S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate is CC(=O)Sc1ccc(/C=N/c2ccc(F)cc2)cc1.
What is the InChIKey of S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate?
The InChIKey is YGOGKRMCARAXNU-LICLKQGHSA-N. The full InChI is InChI=1S/C15H12FNOS/c1-11(18)19-15-8-2-12(3-9-15)10-17-14-6-4-13(16)5-7-14/h2-10H,1H3/b17-10+.
What are the key properties of S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate?
S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate has a molecular weight of 273.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(4-fluorophenyl)iminomethyl]phenyl] ethanethioate is sourced from PubChem (CID 58895833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).