tert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane

C22H31NO3SSi — CID 10070608

IUPACtert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane
SMILESC[C@@H](C(Sc1ccccc1)[N+](=O)[O-])[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H31NO3SSi/c1-17(21(23(24)25)27-19-15-11-8-12-16-19)20(18-13-9-7-10-14-18)26-28(5,6)22(2,3)4/h7-17,20-21H,1-6H3/t17-,20-,21?/m1/s1
InChIKeyVOVAGNAAARYPKO-WUQHVDQBSA-N
MW417.65 g/mol
LogP6.78
Rot. Bonds8

About tert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane

tert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane (PubChem CID 10070608) has the molecular formula C22H31NO3SSi and a molecular weight of 417.65 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane
PubChem CID10070608
Molecular FormulaC22H31NO3SSi
Molecular Weight417.65 g/mol
Exact Mass417.18
IUPAC Nametert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane
SMILESC[C@@H](C(Sc1ccccc1)[N+](=O)[O-])[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C22H31NO3SSi/c1-17(21(23(24)25)27-19-15-11-8-12-16-19)20(18-13-9-7-10-14-18)26-28(5,6)22(2,3)4/h7-17,20-21H,1-6H3/t17-,20-,21?/m1/s1
InChIKeyVOVAGNAAARYPKO-WUQHVDQBSA-N
XLogP6.78
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.65
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane (CID 10070608) is tert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane is C[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-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane?
The InChIKey is VOVAGNAAARYPKO-WUQHVDQBSA-N. The full InChI is InChI=1S/C22H31NO3SSi/c1-17(21(23(24)25)27-19-15-11-8-12-16-19)20(18-13-9-7-10-14-18)26-28(5,6)22(2,3)4/h7-17,20-21H,1-6H3/t17-,20-,21?/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane?
tert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane has a molecular weight of 417.65 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(1R,2R)-2-methyl-3-nitro-1-phenyl-3-phenylsulfanylpropoxy]silane is sourced from PubChem (CID 10070608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).