(NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine

C16H17NO2S — CID 88955667

IUPAC(NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine
SMILESO/N=C(\CCCS)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H17NO2S/c18-17-16(7-4-12-20)13-8-10-15(11-9-13)19-14-5-2-1-3-6-14/h1-3,5-6,8-11,18,20H,4,7,12H2/b17-16+
InChIKeyUKZAWZAHCFYSSV-WUKNDPDISA-N
MW287.38 g/mol
LogP4.37
Rot. Bonds6

About (NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine

(NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine (PubChem CID 88955667) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is (NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine
PubChem CID88955667
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name(NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine
SMILESO/N=C(\CCCS)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H17NO2S/c18-17-16(7-4-12-20)13-8-10-15(11-9-13)19-14-5-2-1-3-6-14/h1-3,5-6,8-11,18,20H,4,7,12H2/b17-16+
InChIKeyUKZAWZAHCFYSSV-WUKNDPDISA-N
XLogP4.37
TPSA41.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine (CID 88955667) is (NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine is O/N=C(\CCCS)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine?
The InChIKey is UKZAWZAHCFYSSV-WUKNDPDISA-N. The full InChI is InChI=1S/C16H17NO2S/c18-17-16(7-4-12-20)13-8-10-15(11-9-13)19-14-5-2-1-3-6-14/h1-3,5-6,8-11,18,20H,4,7,12H2/b17-16+.
What are the key properties of (NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine?
(NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine has a molecular weight of 287.38 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(4-phenoxyphenyl)-4-sulfanylbutylidene]hydroxylamine is sourced from PubChem (CID 88955667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).