1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione

C21H21F3O4S — CID 54026727

IUPAC1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione
SMILESCC(=O)C(C(=O)c1cc(C)c2c(c1C(F)(F)F)C(=O)C(C)(C)CS2)C(=O)C1CC1
InChIInChI=1S/C21H21F3O4S/c1-9-7-12(17(27)13(10(2)25)16(26)11-5-6-11)15(21(22,23)24)14-18(9)29-8-20(3,4)19(14)28/h7,11,13H,5-6,8H2,1-4H3
InChIKeyLCRWLBPDIRZXEZ-UHFFFAOYSA-N
MW426.46 g/mol
LogP4.70
Rot. Bonds5

About 1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione

1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione (PubChem CID 54026727) has the molecular formula C21H21F3O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione
PubChem CID54026727
Molecular FormulaC21H21F3O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione
SMILESCC(=O)C(C(=O)c1cc(C)c2c(c1C(F)(F)F)C(=O)C(C)(C)CS2)C(=O)C1CC1
InChIInChI=1S/C21H21F3O4S/c1-9-7-12(17(27)13(10(2)25)16(26)11-5-6-11)15(21(22,23)24)14-18(9)29-8-20(3,4)19(14)28/h7,11,13H,5-6,8H2,1-4H3
InChIKeyLCRWLBPDIRZXEZ-UHFFFAOYSA-N
XLogP4.70
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione (CID 54026727) is 1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione is CC(=O)C(C(=O)c1cc(C)c2c(c1C(F)(F)F)C(=O)C(C)(C)CS2)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione?
The InChIKey is LCRWLBPDIRZXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4S/c1-9-7-12(17(27)13(10(2)25)16(26)11-5-6-11)15(21(22,23)24)14-18(9)29-8-20(3,4)19(14)28/h7,11,13H,5-6,8H2,1-4H3.
What are the key properties of 1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione?
1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione has a molecular weight of 426.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione is sourced from PubChem (CID 54026727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).