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

C9H11NOS — CID 19076704

IUPAC(NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine
SMILESCSc1c(C)cccc1/C=N/O
InChIInChI=1S/C9H11NOS/c1-7-4-3-5-8(6-10-11)9(7)12-2/h3-6,11H,1-2H3/b10-6+
InChIKeyYOFBLBDONKFGQY-UXBLZVDNSA-N
MW181.26 g/mol
LogP2.53
Rot. Bonds2

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

(NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine (PubChem CID 19076704) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is (NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine
PubChem CID19076704
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name(NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine
SMILESCSc1c(C)cccc1/C=N/O
InChIInChI=1S/C9H11NOS/c1-7-4-3-5-8(6-10-11)9(7)12-2/h3-6,11H,1-2H3/b10-6+
InChIKeyYOFBLBDONKFGQY-UXBLZVDNSA-N
XLogP2.53
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.53
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-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine (CID 19076704) is (NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine is CSc1c(C)cccc1/C=N/O.
What is the InChIKey of (NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine?
The InChIKey is YOFBLBDONKFGQY-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H11NOS/c1-7-4-3-5-8(6-10-11)9(7)12-2/h3-6,11H,1-2H3/b10-6+.
What are the key properties of (NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine?
(NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine has a molecular weight of 181.26 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-methyl-2-methylsulfanylphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 19076704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).