tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane

C21H27NO3SSi — CID 10453697

IUPACtert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C(\Sc1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H27NO3SSi/c1-21(2,3)27(4,5)25-19(17-12-8-6-9-13-17)16-20(22(23)24)26-18-14-10-7-11-15-18/h6-16,19H,1-5H3/b20-16-/t19-/m1/s1
InChIKeyXEZPFMZOKFLHNT-WDULPBOOSA-N
MW401.60 g/mol
LogP6.66
Rot. Bonds7

About tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane

tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane (PubChem CID 10453697) has the molecular formula C21H27NO3SSi and a molecular weight of 401.60 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane
PubChem CID10453697
Molecular FormulaC21H27NO3SSi
Molecular Weight401.60 g/mol
Exact Mass401.15
IUPAC Nametert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C(\Sc1ccccc1)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H27NO3SSi/c1-21(2,3)27(4,5)25-19(17-12-8-6-9-13-17)16-20(22(23)24)26-18-14-10-7-11-15-18/h6-16,19H,1-5H3/b20-16-/t19-/m1/s1
InChIKeyXEZPFMZOKFLHNT-WDULPBOOSA-N
XLogP6.66
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane (CID 10453697) is tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane is CC(C)(C)[Si](C)(C)O[C@H](/C=C(\Sc1ccccc1)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane?
The InChIKey is XEZPFMZOKFLHNT-WDULPBOOSA-N. The full InChI is InChI=1S/C21H27NO3SSi/c1-21(2,3)27(4,5)25-19(17-12-8-6-9-13-17)16-20(22(23)24)26-18-14-10-7-11-15-18/h6-16,19H,1-5H3/b20-16-/t19-/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane?
tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane has a molecular weight of 401.60 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(Z,1R)-3-nitro-1-phenyl-3-phenylsulfanylprop-2-enoxy]silane is sourced from PubChem (CID 10453697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).