ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate

C12H17F3O3S2 — CID 54225997

IUPACethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C(F)(F)F)C1(C=O)SCCCS1
InChIInChI=1S/C12H17F3O3S2/c1-3-18-10(17)8(2)9(12(13,14)15)11(7-16)19-5-4-6-20-11/h7-9H,3-6H2,1-2H3
InChIKeyQFWZCTBSRONMOP-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.13
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate

ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate (PubChem CID 54225997) has the molecular formula C12H17F3O3S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate
PubChem CID54225997
Molecular FormulaC12H17F3O3S2
Molecular Weight330.39 g/mol
Exact Mass330.06
IUPAC Nameethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(C(F)(F)F)C1(C=O)SCCCS1
InChIInChI=1S/C12H17F3O3S2/c1-3-18-10(17)8(2)9(12(13,14)15)11(7-16)19-5-4-6-20-11/h7-9H,3-6H2,1-2H3
InChIKeyQFWZCTBSRONMOP-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate (CID 54225997) is ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate is CCOC(=O)C(C)C(C(F)(F)F)C1(C=O)SCCCS1.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate?
The InChIKey is QFWZCTBSRONMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3S2/c1-3-18-10(17)8(2)9(12(13,14)15)11(7-16)19-5-4-6-20-11/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate?
ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate has a molecular weight of 330.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(2-formyl-1,3-dithian-2-yl)-2-methylbutanoate is sourced from PubChem (CID 54225997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).