S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate

C15H8F6O2S — CID 2744543

IUPACS-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate
SMILESO=C(Sc1ccc(OC(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H8F6O2S/c16-14(17,18)10-3-1-9(2-4-10)13(22)24-12-7-5-11(6-8-12)23-15(19,20)21/h1-8H
InChIKeySGUCUEJLZBOSAA-UHFFFAOYSA-N
MW366.28 g/mol
LogP5.54
Rot. Bonds3

About S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate

S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate (PubChem CID 2744543) has the molecular formula C15H8F6O2S and a molecular weight of 366.28 g/mol. Its IUPAC name is S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate.

Molecular Properties

Compound NameS-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate
PubChem CID2744543
Molecular FormulaC15H8F6O2S
Molecular Weight366.28 g/mol
Exact Mass366.01
IUPAC NameS-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate
SMILESO=C(Sc1ccc(OC(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H8F6O2S/c16-14(17,18)10-3-1-9(2-4-10)13(22)24-12-7-5-11(6-8-12)23-15(19,20)21/h1-8H
InChIKeySGUCUEJLZBOSAA-UHFFFAOYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.28
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate?
The IUPAC name of S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate (CID 2744543) is S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate.
What is the SMILES notation for S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate?
The canonical SMILES for S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate is O=C(Sc1ccc(OC(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate?
The InChIKey is SGUCUEJLZBOSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O2S/c16-14(17,18)10-3-1-9(2-4-10)13(22)24-12-7-5-11(6-8-12)23-15(19,20)21/h1-8H.
What are the key properties of S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate?
S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate has a molecular weight of 366.28 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(trifluoromethoxy)phenyl] 4-(trifluoromethyl)benzenecarbothioate is sourced from PubChem (CID 2744543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).