S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate

C17H15F3OS — CID 90193111

IUPACS-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2ccc(C)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C17H15F3OS/c1-10-4-6-13(8-12(10)3)16(21)22-14-7-5-11(2)15(9-14)17(18,19)20/h4-9H,1-3H3
InChIKeyCJZDBFIXTGUQEB-UHFFFAOYSA-N
MW324.37 g/mol
LogP5.56
Rot. Bonds2

About S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate

S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate (PubChem CID 90193111) has the molecular formula C17H15F3OS and a molecular weight of 324.37 g/mol. Its IUPAC name is S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate.

Molecular Properties

Compound NameS-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate
PubChem CID90193111
Molecular FormulaC17H15F3OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC NameS-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2ccc(C)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C17H15F3OS/c1-10-4-6-13(8-12(10)3)16(21)22-14-7-5-11(2)15(9-14)17(18,19)20/h4-9H,1-3H3
InChIKeyCJZDBFIXTGUQEB-UHFFFAOYSA-N
XLogP5.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.37
LogP ≤ 55.56
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

2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
2-chloro-1-(3,4-dimethylphenyl)-2,2-difluoroethanone
CID 91636142
4-ethylsulfanyl-1-methyl-2-(trifluoromethyl)benzene
CID 91876360
4-methyl-3-(trifluoromethyl)benzohydrazide
CID 58139383
(3,4-dimethylphenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757027
(3,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628415
N-[4-[4-[(3,4-dimethylbenzoyl)amino]-5-hydroxy-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide
CID 167065379
cyclobutyl-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 175669825
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
4-methyl-3-(trifluoromethyl)benzenethiol
CID 89041692
[4-fluoro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 107288415
3,4-dimethylbenzoyl chloride;methane
CID 155746404

Frequently Asked Questions

What is the IUPAC name of S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate?
The IUPAC name of S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate (CID 90193111) is S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate.
What is the SMILES notation for S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate?
The canonical SMILES for S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate is Cc1ccc(C(=O)Sc2ccc(C)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate?
The InChIKey is CJZDBFIXTGUQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3OS/c1-10-4-6-13(8-12(10)3)16(21)22-14-7-5-11(2)15(9-14)17(18,19)20/h4-9H,1-3H3.
What are the key properties of S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate?
S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate has a molecular weight of 324.37 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-methyl-3-(trifluoromethyl)phenyl] 3,4-dimethylbenzenecarbothioate is sourced from PubChem (CID 90193111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).