(NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine

C13H21NOS — CID 5337785

IUPAC(NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine
SMILESCC(C)(C)c1cc(/C=N/O)c(C(C)(C)C)s1
InChIInChI=1S/C13H21NOS/c1-12(2,3)10-7-9(8-14-15)11(16-10)13(4,5)6/h7-8,15H,1-6H3/b14-8+
InChIKeyYZLXUOXLNOYEKN-RIYZIHGNSA-N
MW239.38 g/mol
LogP4.15
Rot. Bonds1

About (NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine

(NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine (PubChem CID 5337785) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is (NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine
PubChem CID5337785
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name(NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine
SMILESCC(C)(C)c1cc(/C=N/O)c(C(C)(C)C)s1
InChIInChI=1S/C13H21NOS/c1-12(2,3)10-7-9(8-14-15)11(16-10)13(4,5)6/h7-8,15H,1-6H3/b14-8+
InChIKeyYZLXUOXLNOYEKN-RIYZIHGNSA-N
XLogP4.15
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 54.15
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 (NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine (CID 5337785) is (NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine is CC(C)(C)c1cc(/C=N/O)c(C(C)(C)C)s1.
What is the InChIKey of (NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine?
The InChIKey is YZLXUOXLNOYEKN-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H21NOS/c1-12(2,3)10-7-9(8-14-15)11(16-10)13(4,5)6/h7-8,15H,1-6H3/b14-8+.
What are the key properties of (NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine?
(NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine has a molecular weight of 239.38 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2,5-ditert-butylthiophen-3-yl)methylidene]hydroxylamine is sourced from PubChem (CID 5337785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).