1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione

C19H19F3O3S — CID 54350594

IUPAC1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)C2CC2)c(C(F)(F)F)c2c1SCC(C)(C)C2=O
InChIInChI=1S/C19H19F3O3S/c1-9-6-11(13(24)7-12(23)10-4-5-10)15(19(20,21)22)14-16(9)26-8-18(2,3)17(14)25/h6,10H,4-5,7-8H2,1-3H3
InChIKeyUFLKGDSGUSEFJD-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.88
Rot. Bonds4

About 1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione

1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione (PubChem CID 54350594) has the molecular formula C19H19F3O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione
PubChem CID54350594
Molecular FormulaC19H19F3O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)C2CC2)c(C(F)(F)F)c2c1SCC(C)(C)C2=O
InChIInChI=1S/C19H19F3O3S/c1-9-6-11(13(24)7-12(23)10-4-5-10)15(19(20,21)22)14-16(9)26-8-18(2,3)17(14)25/h6,10H,4-5,7-8H2,1-3H3
InChIKeyUFLKGDSGUSEFJD-UHFFFAOYSA-N
XLogP4.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.88
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 1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione (CID 54350594) is 1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione is Cc1cc(C(=O)CC(=O)C2CC2)c(C(F)(F)F)c2c1SCC(C)(C)C2=O.
What is the InChIKey of 1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione?
The InChIKey is UFLKGDSGUSEFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O3S/c1-9-6-11(13(24)7-12(23)10-4-5-10)15(19(20,21)22)14-16(9)26-8-18(2,3)17(14)25/h6,10H,4-5,7-8H2,1-3H3.
What are the key properties of 1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione?
1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione has a molecular weight of 384.42 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione is sourced from PubChem (CID 54350594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).