ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate

C17H22FNO3S — CID 56934433

IUPACethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C[C@H]1C/C(=N\[S@](=O)C(C)(C)C)c2cc(F)ccc21
InChIInChI=1S/C17H22FNO3S/c1-5-22-16(20)9-11-8-15(19-23(21)17(2,3)4)14-10-12(18)6-7-13(11)14/h6-7,10-11H,5,8-9H2,1-4H3/b19-15+/t11-,23-/m1/s1
InChIKeyWYTPSSSOKKSODK-LJXWLCIDSA-N
MW339.43 g/mol
LogP3.52
Rot. Bonds4

About ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate

ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate (PubChem CID 56934433) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate
PubChem CID56934433
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Nameethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C[C@H]1C/C(=N\[S@](=O)C(C)(C)C)c2cc(F)ccc21
InChIInChI=1S/C17H22FNO3S/c1-5-22-16(20)9-11-8-15(19-23(21)17(2,3)4)14-10-12(18)6-7-13(11)14/h6-7,10-11H,5,8-9H2,1-4H3/b19-15+/t11-,23-/m1/s1
InChIKeyWYTPSSSOKKSODK-LJXWLCIDSA-N
XLogP3.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate (CID 56934433) is ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate is CCOC(=O)C[C@H]1C/C(=N\[S@](=O)C(C)(C)C)c2cc(F)ccc21.
What is the InChIKey of ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate?
The InChIKey is WYTPSSSOKKSODK-LJXWLCIDSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-5-22-16(20)9-11-8-15(19-23(21)17(2,3)4)14-10-12(18)6-7-13(11)14/h6-7,10-11H,5,8-9H2,1-4H3/b19-15+/t11-,23-/m1/s1.
What are the key properties of ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate?
ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate has a molecular weight of 339.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3E)-3-[(R)-tert-butylsulfinyl]imino-5-fluoro-1,2-dihydroinden-1-yl]acetate is sourced from PubChem (CID 56934433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).