S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate

C15H9F3O2S — CID 142475492

IUPACS-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate
SMILESO=C(Sc1cccccc1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9F3O2S/c16-15(17,18)11-6-4-5-10(9-11)14(20)21-13-8-3-1-2-7-12(13)19/h1-9H
InChIKeyFDIUQWYPQDTEGN-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.00
Rot. Bonds2

About S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate

S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate (PubChem CID 142475492) has the molecular formula C15H9F3O2S and a molecular weight of 310.30 g/mol. Its IUPAC name is S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate.

Molecular Properties

Compound NameS-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate
PubChem CID142475492
Molecular FormulaC15H9F3O2S
Molecular Weight310.30 g/mol
Exact Mass310.03
IUPAC NameS-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate
SMILESO=C(Sc1cccccc1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9F3O2S/c16-15(17,18)11-6-4-5-10(9-11)14(20)21-13-8-3-1-2-7-12(13)19/h1-9H
InChIKeyFDIUQWYPQDTEGN-UHFFFAOYSA-N
XLogP4.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-(trifluoromethyl) 3-(trifluoromethyl)benzenecarbothioate
CID 132535624
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
2-(2-hydroxyphenyl)sulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 141495057
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
N-benzhydryl-3-(trifluoromethyl)benzamide
CID 3549490
3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne
CID 102229847
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
(2E)-2-hydroxyimino-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 87919626
CID 132967041
CID 132967041
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187

Frequently Asked Questions

What is the IUPAC name of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate?
The IUPAC name of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate (CID 142475492) is S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate.
What is the SMILES notation for S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate?
The canonical SMILES for S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate is O=C(Sc1cccccc1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate?
The InChIKey is FDIUQWYPQDTEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O2S/c16-15(17,18)11-6-4-5-10(9-11)14(20)21-13-8-3-1-2-7-12(13)19/h1-9H.
What are the key properties of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate?
S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate has a molecular weight of 310.30 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate is sourced from PubChem (CID 142475492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).