ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate

C15H17FO3S — CID 102081195

IUPACethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CS[C@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C15H17FO3S/c1-2-19-14(18)7-11-9-20-15(13(11)8-17)10-3-5-12(16)6-4-10/h3-6,8,11,13,15H,2,7,9H2,1H3/t11-,13+,15-/m1/s1
InChIKeyNSRZGMGDGZBZLY-OSAQELSMSA-N
MW296.36 g/mol
LogP3.00
Rot. Bonds5

About ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate

ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate (PubChem CID 102081195) has the molecular formula C15H17FO3S and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate
PubChem CID102081195
Molecular FormulaC15H17FO3S
Molecular Weight296.36 g/mol
Exact Mass296.09
IUPAC Nameethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CS[C@H](c2ccc(F)cc2)[C@H]1C=O
InChIInChI=1S/C15H17FO3S/c1-2-19-14(18)7-11-9-20-15(13(11)8-17)10-3-5-12(16)6-4-10/h3-6,8,11,13,15H,2,7,9H2,1H3/t11-,13+,15-/m1/s1
InChIKeyNSRZGMGDGZBZLY-OSAQELSMSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.00
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-phenyl-8-thiabicyclo[3.2.1]-octane
CID 44422761
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-phenyl-8-thiabicyclo[3.2.1]octane
CID 44422777
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
methyl (2R,3R)-3-(3,4-difluorophenyl)-8-oxo-8lambda4-thiabicyclo[3.2.1]octane-2-carboxylate
CID 44422795
2(3H)-Furanone, dihydro-4-phenyl-3-(((phenylmethyl)thio)methyl)-
CID 3062475
ethyl 2-[(3S,4R,5S)-4-formyl-5-[4-(trifluoromethyl)phenyl]thiolan-3-yl]acetate
CID 102081196
tert-Butyl 2-(allylthio)-2-(4-fluorophenyl)pent-4-enoate
CID 126961926
methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate
CID 135065837
Ethyl 2-acetylsulfanyl-3-phenylpropanoate
CID 11184320

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate (CID 102081195) is ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate is CCOC(=O)C[C@@H]1CS[C@H](c2ccc(F)cc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate?
The InChIKey is NSRZGMGDGZBZLY-OSAQELSMSA-N. The full InChI is InChI=1S/C15H17FO3S/c1-2-19-14(18)7-11-9-20-15(13(11)8-17)10-3-5-12(16)6-4-10/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)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate?
ethyl 2-[(3S,4R,5S)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate has a molecular weight of 296.36 g/mol, XLogP of 3.00, 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)-5-(4-fluorophenyl)-4-formylthiolan-3-yl]acetate is sourced from PubChem (CID 102081195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).