(NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine

C9H10BrNOS — CID 22973806

IUPAC(NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine
SMILESCSc1ccc(Br)c(C)c1/C=N/O
InChIInChI=1S/C9H10BrNOS/c1-6-7(5-11-12)9(13-2)4-3-8(6)10/h3-5,12H,1-2H3/b11-5+
InChIKeyJZBBYMGAXULQTG-VZUCSPMQSA-N
MW260.16 g/mol
LogP3.29
Rot. Bonds2

About (NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine

(NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine (PubChem CID 22973806) has the molecular formula C9H10BrNOS and a molecular weight of 260.16 g/mol. Its IUPAC name is (NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine
PubChem CID22973806
Molecular FormulaC9H10BrNOS
Molecular Weight260.16 g/mol
Exact Mass258.97
IUPAC Name(NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine
SMILESCSc1ccc(Br)c(C)c1/C=N/O
InChIInChI=1S/C9H10BrNOS/c1-6-7(5-11-12)9(13-2)4-3-8(6)10/h3-5,12H,1-2H3/b11-5+
InChIKeyJZBBYMGAXULQTG-VZUCSPMQSA-N
XLogP3.29
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 53.29
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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Related Compounds

(4-Bromo-2,3-dimethylphenyl)(methyl)sulfane
CID 18757276
(NE)-N-[(6-bromo-2-methyl-3-methylsulfonylphenyl)methylidene]hydroxylamine
CID 164665940
(E)-6-bromo-N-methoxy-5-methyl-2,3-dihydrothiochromen-4-imine
CID 15790219
(E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine
CID 18517400
(E)-1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine
CID 18517416
(NE)-N-[(3-bromo-2-methyl-6-methylsulfonylphenyl)methylidene]hydroxylamine
CID 18757265
1-(3-bromo-2-methyl-6-methylsulfonylphenyl)-N-methoxyethanimine
CID 53759702
1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine
CID 54113879
4-Methoxyimino-5-methyl-6-bromothiochroman
CID 54382502
1-Bromo-3-ethenyl-2-methyl-4-methylsulfanylbenzene
CID 68340448
3-Bromo-2-methyl-6-methylsulfonylbenzaldoxime
CID 73461944
5-bromo-2-(methylsulfanyl)benzaldehyde O-methyloxime
CID 86650828

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine (CID 22973806) is (NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine is CSc1ccc(Br)c(C)c1/C=N/O.
What is the InChIKey of (NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine?
The InChIKey is JZBBYMGAXULQTG-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H10BrNOS/c1-6-7(5-11-12)9(13-2)4-3-8(6)10/h3-5,12H,1-2H3/b11-5+.
What are the key properties of (NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine?
(NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine has a molecular weight of 260.16 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-bromo-2-methyl-6-methylsulfanylphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 22973806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).