4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione

C17H17F3O2S — CID 19911138

IUPAC4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione
SMILESCc1cc(C(F)(F)F)ccc1C(=S)C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C17H17F3O2S/c1-9-8-10(17(18,19)20)4-5-11(9)14(23)13-12(21)6-7-16(2,3)15(13)22/h4-5,8,13H,6-7H2,1-3H3
InChIKeyPERQIBONMYKWPQ-UHFFFAOYSA-N
MW342.38 g/mol
LogP4.31
Rot. Bonds2

About 4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione

4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione (PubChem CID 19911138) has the molecular formula C17H17F3O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione
PubChem CID19911138
Molecular FormulaC17H17F3O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC Name4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione
SMILESCc1cc(C(F)(F)F)ccc1C(=S)C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C17H17F3O2S/c1-9-8-10(17(18,19)20)4-5-11(9)14(23)13-12(21)6-7-16(2,3)15(13)22/h4-5,8,13H,6-7H2,1-3H3
InChIKeyPERQIBONMYKWPQ-UHFFFAOYSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 102751652
3-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]cyclopentan-1-one
CID 102755976
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 102752652
(2,5-difluorophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752464
[4-(aminomethyl)oxan-4-yl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102756941
8-[2-nitro-4-(trifluoromethyl)benzoyl]spiro[3.5]nonane-7,9-dione
CID 177357156
2-[1-(aminomethyl)cyclobutyl]-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102756919
N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanimine
CID 130239193
(3,4-dimethylphenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757027
2-(cyclopropanecarbonyl)-3-[2-methyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 23505234
6-[2-(hydroxyamino)-4-(trifluoromethyl)benzoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 147896778

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione?
The IUPAC name of 4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione (CID 19911138) is 4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione.
What is the SMILES notation for 4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione?
The canonical SMILES for 4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione is Cc1cc(C(F)(F)F)ccc1C(=S)C1C(=O)CCC(C)(C)C1=O.
What is the InChIKey of 4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione?
The InChIKey is PERQIBONMYKWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O2S/c1-9-8-10(17(18,19)20)4-5-11(9)14(23)13-12(21)6-7-16(2,3)15(13)22/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione?
4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione has a molecular weight of 342.38 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione is sourced from PubChem (CID 19911138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).