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

C16H17NO3S — CID 102081197

IUPACethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CS[C@H](c2ccc(C#N)cc2)[C@H]1C=O
InChIInChI=1S/C16H17NO3S/c1-2-20-15(19)7-13-10-21-16(14(13)9-18)12-5-3-11(8-17)4-6-12/h3-6,9,13-14,16H,2,7,10H2,1H3/t13-,14+,16-/m1/s1
InChIKeyVJTHECOQVNFZGU-IJEWVQPXSA-N
MW303.38 g/mol
LogP2.73
Rot. Bonds5

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

ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate (PubChem CID 102081197) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate
PubChem CID102081197
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Nameethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CS[C@H](c2ccc(C#N)cc2)[C@H]1C=O
InChIInChI=1S/C16H17NO3S/c1-2-20-15(19)7-13-10-21-16(14(13)9-18)12-5-3-11(8-17)4-6-12/h3-6,9,13-14,16H,2,7,10H2,1H3/t13-,14+,16-/m1/s1
InChIKeyVJTHECOQVNFZGU-IJEWVQPXSA-N
XLogP2.73
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S,2S,3S,4R)-3-(4-cyanophenyl)-2-formyl-4-nitrocyclopentyl]acetate
CID 25155766
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
ethyl 2-[2-(4-cyanophenyl)-2-oxoethyl]sulfanylacetate
CID 43425755
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 2-[7-[(E)-2-(4-cyanophenyl)ethenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 10521456
ethyl 2-[(1S,2S,3S,4R)-2-formyl-4-nitro-3-phenylcyclopentyl]acetate
CID 102577776
ethyl 2-[2-(6-methoxy-3-pyridinyl)cyclopropyl]acetate
CID 59988842
ethyl 2-[2-(4-hydroxyphenyl)cyclopentyl]acetate
CID 20792284
ethyl 4-[2-(4-cyanophenoxy)ethylamino]butanoate
CID 60687882
ethyl 3-[(5-cyano-2-pyridinyl)amino]butanoate
CID 133363432
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609
ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate
CID 132532994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate (CID 102081197) is ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate is CCOC(=O)C[C@@H]1CS[C@H](c2ccc(C#N)cc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate?
The InChIKey is VJTHECOQVNFZGU-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-20-15(19)7-13-10-21-16(14(13)9-18)12-5-3-11(8-17)4-6-12/h3-6,9,13-14,16H,2,7,10H2,1H3/t13-,14+,16-/m1/s1.
What are the key properties of ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate?
ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate has a molecular weight of 303.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R,5S)-5-(4-cyanophenyl)-4-formylthiolan-3-yl]acetate is sourced from PubChem (CID 102081197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).