ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate

C16H17F3O3S — CID 102081196

IUPACethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1C=O
InChIInChI=1S/C16H17F3O3S/c1-2-22-14(21)7-11-9-23-15(13(11)8-20)10-3-5-12(6-4-10)16(17,18)19/h3-6,8,11,13,15H,2,7,9H2,1H3/t11-,13+,15-/m1/s1
InChIKeyZEWWRQQQXGDMEA-OSAQELSMSA-N
MW346.37 g/mol
LogP3.88
Rot. Bonds5

About ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate

ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate (PubChem CID 102081196) has the molecular formula C16H17F3O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate
PubChem CID102081196
Molecular FormulaC16H17F3O3S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Nameethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1C=O
InChIInChI=1S/C16H17F3O3S/c1-2-22-14(21)7-11-9-23-15(13(11)8-20)10-3-5-12(6-4-10)16(17,18)19/h3-6,8,11,13,15H,2,7,9H2,1H3/t11-,13+,15-/m1/s1
InChIKeyZEWWRQQQXGDMEA-OSAQELSMSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-beta-Carbomethoxy-3-alpha-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422762
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422773
2-beta-Carbomethoxy-3-beta-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octane
CID 44422778
methyl (2R,3S)-3-(3,4-difluorophenyl)-8-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422785
Ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 11325558
ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate
CID 102081195
Ethyl 2-([1,1'-biphenyl]-4-yl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961890
Ethyl 2-(4-tolyl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961924
Ethyl 2-(4-tolyl)-2-((trifluoromethyl)thio)penta-3,4-dienoate
CID 126961937
Methyl 2-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-phenylpent-4-enoate
CID 146167282
Methyl 4-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]butanoate
CID 146167666
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](4-methylphenyl)methyl}malonate
CID 129840000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate (CID 102081196) is ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate is CCOC(=O)C[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate?
The InChIKey is ZEWWRQQQXGDMEA-OSAQELSMSA-N. The full InChI is InChI=1S/C16H17F3O3S/c1-2-22-14(21)7-11-9-23-15(13(11)8-20)10-3-5-12(6-4-10)16(17,18)19/h3-6,8,11,13,15H,2,7,9H2,1H3/t11-,13+,15-/m1/s1.
What are the key properties of ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate?
ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate has a molecular weight of 346.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate is sourced from PubChem (CID 102081196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).