S-phenyl 4-(trifluoromethyl)benzenecarbothioate

C14H9F3OS — CID 2743715

IUPACS-phenyl 4-(trifluoromethyl)benzenecarbothioate
SMILESO=C(Sc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F3OS/c15-14(16,17)11-8-6-10(7-9-11)13(18)19-12-4-2-1-3-5-12/h1-9H
InChIKeyPFLCEJWEYJFLRH-UHFFFAOYSA-N
MW282.29 g/mol
LogP4.64
Rot. Bonds2

About S-phenyl 4-(trifluoromethyl)benzenecarbothioate

S-phenyl 4-(trifluoromethyl)benzenecarbothioate (PubChem CID 2743715) has the molecular formula C14H9F3OS and a molecular weight of 282.29 g/mol. Its IUPAC name is S-phenyl 4-(trifluoromethyl)benzenecarbothioate.

Molecular Properties

Compound NameS-phenyl 4-(trifluoromethyl)benzenecarbothioate
PubChem CID2743715
Molecular FormulaC14H9F3OS
Molecular Weight282.29 g/mol
Exact Mass282.03
IUPAC NameS-phenyl 4-(trifluoromethyl)benzenecarbothioate
SMILESO=C(Sc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F3OS/c15-14(16,17)11-8-6-10(7-9-11)13(18)19-12-4-2-1-3-5-12/h1-9H
InChIKeyPFLCEJWEYJFLRH-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 54.64
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-phenyl 4-(trifluoromethyl)benzenecarbothioate?
The IUPAC name of S-phenyl 4-(trifluoromethyl)benzenecarbothioate (CID 2743715) is S-phenyl 4-(trifluoromethyl)benzenecarbothioate.
What is the SMILES notation for S-phenyl 4-(trifluoromethyl)benzenecarbothioate?
The canonical SMILES for S-phenyl 4-(trifluoromethyl)benzenecarbothioate is O=C(Sc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-phenyl 4-(trifluoromethyl)benzenecarbothioate?
The InChIKey is PFLCEJWEYJFLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3OS/c15-14(16,17)11-8-6-10(7-9-11)13(18)19-12-4-2-1-3-5-12/h1-9H.
What are the key properties of S-phenyl 4-(trifluoromethyl)benzenecarbothioate?
S-phenyl 4-(trifluoromethyl)benzenecarbothioate has a molecular weight of 282.29 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 4-(trifluoromethyl)benzenecarbothioate is sourced from PubChem (CID 2743715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).