tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate

C19H27NO3S — CID 177458044

IUPACtert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C/C(=N/S(=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C19H27NO3S/c1-18(2,3)23-17(21)12-13-11-16(20-24(22)19(4,5)6)15-10-8-7-9-14(13)15/h7-10,13H,11-12H2,1-6H3/b20-16-/t13-,24?/m1/s1
InChIKeyNZSSRBILJZULPV-WYZGFNFISA-N
MW349.50 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate

tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate (PubChem CID 177458044) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate
PubChem CID177458044
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Nametert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C/C(=N/S(=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C19H27NO3S/c1-18(2,3)23-17(21)12-13-11-16(20-24(22)19(4,5)6)15-10-8-7-9-14(13)15/h7-10,13H,11-12H2,1-6H3/b20-16-/t13-,24?/m1/s1
InChIKeyNZSSRBILJZULPV-WYZGFNFISA-N
XLogP4.16
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate (CID 177458044) is tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate is CC(C)(C)OC(=O)C[C@H]1C/C(=N/S(=O)C(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate?
The InChIKey is NZSSRBILJZULPV-WYZGFNFISA-N. The full InChI is InChI=1S/C19H27NO3S/c1-18(2,3)23-17(21)12-13-11-16(20-24(22)19(4,5)6)15-10-8-7-9-14(13)15/h7-10,13H,11-12H2,1-6H3/b20-16-/t13-,24?/m1/s1.
What are the key properties of tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate?
tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate has a molecular weight of 349.50 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,3Z)-3-tert-butylsulfinylimino-1,2-dihydroinden-1-yl]acetate is sourced from PubChem (CID 177458044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).