tert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane

C22H29NO3SSi — CID 10835673

IUPACtert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane
SMILESCc1ccc(S/C(=C\[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C22H29NO3SSi/c1-17-12-14-19(15-13-17)27-21(23(24)25)16-20(18-10-8-7-9-11-18)26-28(5,6)22(2,3)4/h7-16,20H,1-6H3/b21-16-/t20-/m1/s1
InChIKeyDODQSDQHWMWSKM-JSZIULHXSA-N
MW415.63 g/mol
LogP6.97
Rot. Bonds7

About tert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane

tert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane (PubChem CID 10835673) has the molecular formula C22H29NO3SSi and a molecular weight of 415.63 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane
PubChem CID10835673
Molecular FormulaC22H29NO3SSi
Molecular Weight415.63 g/mol
Exact Mass415.16
IUPAC Nametert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane
SMILESCc1ccc(S/C(=C\[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C22H29NO3SSi/c1-17-12-14-19(15-13-17)27-21(23(24)25)16-20(18-10-8-7-9-11-18)26-28(5,6)22(2,3)4/h7-16,20H,1-6H3/b21-16-/t20-/m1/s1
InChIKeyDODQSDQHWMWSKM-JSZIULHXSA-N
XLogP6.97
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 56.97
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-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane (CID 10835673) is tert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane is Cc1ccc(S/C(=C\[C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane?
The InChIKey is DODQSDQHWMWSKM-JSZIULHXSA-N. The full InChI is InChI=1S/C22H29NO3SSi/c1-17-12-14-19(15-13-17)27-21(23(24)25)16-20(18-10-8-7-9-11-18)26-28(5,6)22(2,3)4/h7-16,20H,1-6H3/b21-16-/t20-/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane?
tert-butyl-dimethyl-[(Z,1R)-3-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane has a molecular weight of 415.63 g/mol, XLogP of 6.97, 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-(4-methylphenyl)sulfanyl-3-nitro-1-phenylprop-2-enoxy]silane is sourced from PubChem (CID 10835673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).