tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane

C22H31NO4SSi — CID 10365598

IUPACtert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane
SMILESCO[C@@H](C(Sc1ccccc1)[N+](=O)[O-])[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H31NO4SSi/c1-22(2,3)29(5,6)27-19(17-13-9-7-10-14-17)20(26-4)21(23(24)25)28-18-15-11-8-12-16-18/h7-16,19-21H,1-6H3/t19-,20+,21?/m0/s1
InChIKeyIRDGKIHUMVIYOU-MCOCGALXSA-N
MW433.65 g/mol
LogP6.16
Rot. Bonds9

About tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane

tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane (PubChem CID 10365598) has the molecular formula C22H31NO4SSi and a molecular weight of 433.65 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane
PubChem CID10365598
Molecular FormulaC22H31NO4SSi
Molecular Weight433.65 g/mol
Exact Mass433.17
IUPAC Nametert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane
SMILESCO[C@@H](C(Sc1ccccc1)[N+](=O)[O-])[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H31NO4SSi/c1-22(2,3)29(5,6)27-19(17-13-9-7-10-14-17)20(26-4)21(23(24)25)28-18-15-11-8-12-16-18/h7-16,19-21H,1-6H3/t19-,20+,21?/m0/s1
InChIKeyIRDGKIHUMVIYOU-MCOCGALXSA-N
XLogP6.16
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.65
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane (CID 10365598) is tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane is CO[C@@H](C(Sc1ccccc1)[N+](=O)[O-])[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane?
The InChIKey is IRDGKIHUMVIYOU-MCOCGALXSA-N. The full InChI is InChI=1S/C22H31NO4SSi/c1-22(2,3)29(5,6)27-19(17-13-9-7-10-14-17)20(26-4)21(23(24)25)28-18-15-11-8-12-16-18/h7-16,19-21H,1-6H3/t19-,20+,21?/m0/s1.
What are the key properties of tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane?
tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane has a molecular weight of 433.65 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-2-methoxy-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]-dimethylsilane is sourced from PubChem (CID 10365598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).