1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione

C14H13F3O2S — CID 11120178

IUPAC1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)CC(=O)C1CC1
InChIInChI=1S/C14H13F3O2S/c1-20-13-6-9(14(15,16)17)4-5-10(13)12(19)7-11(18)8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyOYNXTMQAMZKUPL-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.98
Rot. Bonds5

About 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione

1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione (PubChem CID 11120178) has the molecular formula C14H13F3O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
PubChem CID11120178
Molecular FormulaC14H13F3O2S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)CC(=O)C1CC1
InChIInChI=1S/C14H13F3O2S/c1-20-13-6-9(14(15,16)17)4-5-10(13)12(19)7-11(18)8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyOYNXTMQAMZKUPL-UHFFFAOYSA-N
XLogP3.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione (CID 11120178) is 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione is CSc1cc(C(F)(F)F)ccc1C(=O)CC(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The InChIKey is OYNXTMQAMZKUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O2S/c1-20-13-6-9(14(15,16)17)4-5-10(13)12(19)7-11(18)8-2-3-8/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione?
1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione has a molecular weight of 302.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 11120178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).