5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione

C18H19F3O3S — CID 58765040

IUPAC5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILESCSCc1cc(C(F)(F)F)ccc1C(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C18H19F3O3S/c1-17(2)7-13(22)15(14(23)8-17)16(24)12-5-4-11(18(19,20)21)6-10(12)9-25-3/h4-6,15H,7-9H2,1-3H3
InChIKeyHCWGMBHZSQENCR-UHFFFAOYSA-N
MW372.41 g/mol
LogP4.33
Rot. Bonds4

About 5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (PubChem CID 58765040) has the molecular formula C18H19F3O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
PubChem CID58765040
Molecular FormulaC18H19F3O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILESCSCc1cc(C(F)(F)F)ccc1C(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C18H19F3O3S/c1-17(2)7-13(22)15(14(23)8-17)16(24)12-5-4-11(18(19,20)21)6-10(12)9-25-3/h4-6,15H,7-9H2,1-3H3
InChIKeyHCWGMBHZSQENCR-UHFFFAOYSA-N
XLogP4.33
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (CID 58765040) is 5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione is CSCc1cc(C(F)(F)F)ccc1C(=O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The InChIKey is HCWGMBHZSQENCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3S/c1-17(2)7-13(22)15(14(23)8-17)16(24)12-5-4-11(18(19,20)21)6-10(12)9-25-3/h4-6,15H,7-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione has a molecular weight of 372.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 58765040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).