S-(trifluoromethyl) 4-chlorobenzenecarbothioate

C8H4ClF3OS — CID 172724348

IUPACS-(trifluoromethyl) 4-chlorobenzenecarbothioate
SMILESO=C(SC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C8H4ClF3OS/c9-6-3-1-5(2-4-6)7(13)14-8(10,11)12/h1-4H
InChIKeyGYDGLKMEGPOALV-UHFFFAOYSA-N
MW240.63 g/mol
LogP3.73
Rot. Bonds1

About S-(trifluoromethyl) 4-chlorobenzenecarbothioate

S-(trifluoromethyl) 4-chlorobenzenecarbothioate (PubChem CID 172724348) has the molecular formula C8H4ClF3OS and a molecular weight of 240.63 g/mol. Its IUPAC name is S-(trifluoromethyl) 4-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-(trifluoromethyl) 4-chlorobenzenecarbothioate
PubChem CID172724348
Molecular FormulaC8H4ClF3OS
Molecular Weight240.63 g/mol
Exact Mass239.96
IUPAC NameS-(trifluoromethyl) 4-chlorobenzenecarbothioate
SMILESO=C(SC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C8H4ClF3OS/c9-6-3-1-5(2-4-6)7(13)14-8(10,11)12/h1-4H
InChIKeyGYDGLKMEGPOALV-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.63
LogP ≤ 53.73
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-(trifluoromethyl) 4-chlorobenzenecarbothioate?
The IUPAC name of S-(trifluoromethyl) 4-chlorobenzenecarbothioate (CID 172724348) is S-(trifluoromethyl) 4-chlorobenzenecarbothioate.
What is the SMILES notation for S-(trifluoromethyl) 4-chlorobenzenecarbothioate?
The canonical SMILES for S-(trifluoromethyl) 4-chlorobenzenecarbothioate is O=C(SC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of S-(trifluoromethyl) 4-chlorobenzenecarbothioate?
The InChIKey is GYDGLKMEGPOALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3OS/c9-6-3-1-5(2-4-6)7(13)14-8(10,11)12/h1-4H.
What are the key properties of S-(trifluoromethyl) 4-chlorobenzenecarbothioate?
S-(trifluoromethyl) 4-chlorobenzenecarbothioate has a molecular weight of 240.63 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(trifluoromethyl) 4-chlorobenzenecarbothioate is sourced from PubChem (CID 172724348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).