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

C18H19F3O3S — CID 58765013

IUPAC4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILESCSCc1cc(C(F)(F)F)ccc1C(=O)C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C18H19F3O3S/c1-17(2)7-6-13(22)14(16(17)24)15(23)12-5-4-11(18(19,20)21)8-10(12)9-25-3/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyDHOSEYYLCUBKLE-UHFFFAOYSA-N
MW372.41 g/mol
LogP4.33
Rot. Bonds4

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

4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (PubChem CID 58765013) has the molecular formula C18H19F3O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is 4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
PubChem CID58765013
Molecular FormulaC18H19F3O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILESCSCc1cc(C(F)(F)F)ccc1C(=O)C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C18H19F3O3S/c1-17(2)7-6-13(22)14(16(17)24)15(23)12-5-4-11(18(19,20)21)8-10(12)9-25-3/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyDHOSEYYLCUBKLE-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'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (CID 58765013) is 4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione is CSCc1cc(C(F)(F)F)ccc1C(=O)C1C(=O)CCC(C)(C)C1=O.
What is the InChIKey of 4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The InChIKey is DHOSEYYLCUBKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3S/c1-17(2)7-6-13(22)14(16(17)24)15(23)12-5-4-11(18(19,20)21)8-10(12)9-25-3/h4-5,8,14H,6-7,9H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
4,4-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 4,4-dimethyl-2-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 58765013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).