O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate

C8H4ClF3OS — CID 134321147

IUPACO-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate
SMILESFCc1cc(OC(=S)Cl)cc(F)c1F
InChIInChI=1S/C8H4ClF3OS/c9-8(14)13-5-1-4(3-10)7(12)6(11)2-5/h1-2H,3H2
InChIKeyIHIBVXHZZCUFFY-UHFFFAOYSA-N
MW240.63 g/mol
LogP3.34
Rot. Bonds2

About O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate

O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate (PubChem CID 134321147) has the molecular formula C8H4ClF3OS and a molecular weight of 240.63 g/mol. Its IUPAC name is O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate.

Molecular Properties

Compound NameO-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate
PubChem CID134321147
Molecular FormulaC8H4ClF3OS
Molecular Weight240.63 g/mol
Exact Mass239.96
IUPAC NameO-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate
SMILESFCc1cc(OC(=S)Cl)cc(F)c1F
InChIInChI=1S/C8H4ClF3OS/c9-8(14)13-5-1-4(3-10)7(12)6(11)2-5/h1-2H,3H2
InChIKeyIHIBVXHZZCUFFY-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.63
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate?
The IUPAC name of O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate (CID 134321147) is O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate.
What is the SMILES notation for O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate?
The canonical SMILES for O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate is FCc1cc(OC(=S)Cl)cc(F)c1F.
What is the InChIKey of O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate?
The InChIKey is IHIBVXHZZCUFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3OS/c9-8(14)13-5-1-4(3-10)7(12)6(11)2-5/h1-2H,3H2.
What are the key properties of O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate?
O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate has a molecular weight of 240.63 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3,4-difluoro-5-(fluoromethyl)phenyl] chloromethanethioate is sourced from PubChem (CID 134321147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).