(NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine

C22H29NOS — CID 71451833

IUPAC(NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine
SMILESCC(C)(C)c1cc(/C(CSc2ccccc2)=N/O)cc(C(C)(C)C)c1
InChIInChI=1S/C22H29NOS/c1-21(2,3)17-12-16(13-18(14-17)22(4,5)6)20(23-24)15-25-19-10-8-7-9-11-19/h7-14,24H,15H2,1-6H3/b23-20+
InChIKeyKPEPBIQCQOZOFR-BSYVCWPDSA-N
MW355.55 g/mol
LogP6.25
Rot. Bonds4

About (NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine

(NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine (PubChem CID 71451833) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is (NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine
PubChem CID71451833
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC Name(NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine
SMILESCC(C)(C)c1cc(/C(CSc2ccccc2)=N/O)cc(C(C)(C)C)c1
InChIInChI=1S/C22H29NOS/c1-21(2,3)17-12-16(13-18(14-17)22(4,5)6)20(23-24)15-25-19-10-8-7-9-11-19/h7-14,24H,15H2,1-6H3/b23-20+
InChIKeyKPEPBIQCQOZOFR-BSYVCWPDSA-N
XLogP6.25
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.55
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine (CID 71451833) is (NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine is CC(C)(C)c1cc(/C(CSc2ccccc2)=N/O)cc(C(C)(C)C)c1.
What is the InChIKey of (NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine?
The InChIKey is KPEPBIQCQOZOFR-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H29NOS/c1-21(2,3)17-12-16(13-18(14-17)22(4,5)6)20(23-24)15-25-19-10-8-7-9-11-19/h7-14,24H,15H2,1-6H3/b23-20+.
What are the key properties of (NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine?
(NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine has a molecular weight of 355.55 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-(3,5-ditert-butylphenyl)-2-phenylsulfanylethylidene]hydroxylamine is sourced from PubChem (CID 71451833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).