ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate

C19H15F3O3S — CID 2946973

IUPACethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
SMILESCCOC(=O)C(C(=O)C(F)(F)F)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H15F3O3S/c1-2-25-18(24)16(17(23)19(20,21)22)15-11-7-3-5-9-13(11)26-14-10-6-4-8-12(14)15/h3-10,15-16H,2H2,1H3
InChIKeyDJWMQPPXGBEJKS-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.59
Rot. Bonds4

About ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate

ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate (PubChem CID 2946973) has the molecular formula C19H15F3O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
PubChem CID2946973
Molecular FormulaC19H15F3O3S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC Nameethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
SMILESCCOC(=O)C(C(=O)C(F)(F)F)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H15F3O3S/c1-2-25-18(24)16(17(23)19(20,21)22)15-11-7-3-5-9-13(11)26-14-10-6-4-8-12(14)15/h3-10,15-16H,2H2,1H3
InChIKeyDJWMQPPXGBEJKS-UHFFFAOYSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.59
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 ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate (CID 2946973) is ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate is CCOC(=O)C(C(=O)C(F)(F)F)C1c2ccccc2Sc2ccccc21.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
The InChIKey is DJWMQPPXGBEJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3S/c1-2-25-18(24)16(17(23)19(20,21)22)15-11-7-3-5-9-13(11)26-14-10-6-4-8-12(14)15/h3-10,15-16H,2H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate?
ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate has a molecular weight of 380.39 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate is sourced from PubChem (CID 2946973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).