S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate

C9H4F6OS — CID 132535624

IUPACS-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate
SMILESO=C(SC(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H4F6OS/c10-8(11,12)6-3-1-2-5(4-6)7(16)17-9(13,14)15/h1-4H
InChIKeyIQYZWSKMTKYFLY-UHFFFAOYSA-N
MW274.19 g/mol
LogP4.10
Rot. Bonds1

About S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate

S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate (PubChem CID 132535624) has the molecular formula C9H4F6OS and a molecular weight of 274.19 g/mol. Its IUPAC name is S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate.

Molecular Properties

Compound NameS-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate
PubChem CID132535624
Molecular FormulaC9H4F6OS
Molecular Weight274.19 g/mol
Exact Mass273.99
IUPAC NameS-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate
SMILESO=C(SC(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H4F6OS/c10-8(11,12)6-3-1-2-5(4-6)7(16)17-9(13,14)15/h1-4H
InChIKeyIQYZWSKMTKYFLY-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(trifluoromethyl) 3-methylbenzenecarbothioate
CID 132535617
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate
CID 142475492
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
bromo 3-(trifluoromethyl)benzoate
CID 121344380
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
(Z)-3-amino-1,3-bis[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177472811
N-hydroxy-2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 88704396
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
(3,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43338250

Frequently Asked Questions

What is the IUPAC name of S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate?
The IUPAC name of S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate (CID 132535624) is S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate.
What is the SMILES notation for S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate?
The canonical SMILES for S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate is O=C(SC(F)(F)F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate?
The InChIKey is IQYZWSKMTKYFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6OS/c10-8(11,12)6-3-1-2-5(4-6)7(16)17-9(13,14)15/h1-4H.
What are the key properties of S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate?
S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate has a molecular weight of 274.19 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate is sourced from PubChem (CID 132535624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).