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

C15H17NO5S — CID 102081192

IUPACethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CS[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C=O
InChIInChI=1S/C15H17NO5S/c1-2-21-14(18)7-11-9-22-15(13(11)8-17)10-3-5-12(6-4-10)16(19)20/h3-6,8,11,13,15H,2,7,9H2,1H3/t11-,13+,15-/m1/s1
InChIKeyYSDYCVWUIYENPJ-OSAQELSMSA-N
MW323.37 g/mol
LogP2.77
Rot. Bonds6

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

ethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate (PubChem CID 102081192) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is ethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate
PubChem CID102081192
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Nameethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1CS[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C=O
InChIInChI=1S/C15H17NO5S/c1-2-21-14(18)7-11-9-22-15(13(11)8-17)10-3-5-12(6-4-10)16(19)20/h3-6,8,11,13,15H,2,7,9H2,1H3/t11-,13+,15-/m1/s1
InChIKeyYSDYCVWUIYENPJ-OSAQELSMSA-N
XLogP2.77
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate (CID 102081192) is ethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate is CCOC(=O)C[C@@H]1CS[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C=O.
What is the InChIKey of ethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate?
The InChIKey is YSDYCVWUIYENPJ-OSAQELSMSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-2-21-14(18)7-11-9-22-15(13(11)8-17)10-3-5-12(6-4-10)16(19)20/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-nitrophenyl)thiolan-3-yl]acetate?
ethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate has a molecular weight of 323.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R,5S)-4-formyl-5-(4-nitrophenyl)thiolan-3-yl]acetate is sourced from PubChem (CID 102081192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).