O-[(3-methylsulfanylphenyl)methyl]hydroxylamine

C8H11NOS — CID 117276756

IUPACO-[(3-methylsulfanylphenyl)methyl]hydroxylamine
SMILESCSc1cccc(CON)c1
InChIInChI=1S/C8H11NOS/c1-11-8-4-2-3-7(5-8)6-10-9/h2-5H,6,9H2,1H3
InChIKeyMBXXKFUCMRFFGE-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.80
Rot. Bonds3

About O-[(3-methylsulfanylphenyl)methyl]hydroxylamine

O-[(3-methylsulfanylphenyl)methyl]hydroxylamine (PubChem CID 117276756) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is O-[(3-methylsulfanylphenyl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[(3-methylsulfanylphenyl)methyl]hydroxylamine
PubChem CID117276756
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC NameO-[(3-methylsulfanylphenyl)methyl]hydroxylamine
SMILESCSc1cccc(CON)c1
InChIInChI=1S/C8H11NOS/c1-11-8-4-2-3-7(5-8)6-10-9/h2-5H,6,9H2,1H3
InChIKeyMBXXKFUCMRFFGE-UHFFFAOYSA-N
XLogP1.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

O-[[3-(difluoromethylsulfanyl)phenyl]methyl]hydroxylamine
CID 117293314
1-ethyl-3-methylsulfanylbenzene
CID 14944133
1-benzyl-3-methylsulfanylbenzene
CID 54461240
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
2-(3-methylsulfanylphenyl)acetamide
CID 55254407
O-[(3-iodophenyl)methyl]hydroxylamine
CID 25137641
O-[[3-(methylamino)phenyl]methyl]hydroxylamine
CID 143975046
benzyl 3-(3-methylsulfanylphenyl)-2-oxopropanoate
CID 134392562
O-[(2-methoxy-5-methylsulfanylphenyl)methyl]hydroxylamine
CID 117288802
O-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]hydroxylamine
CID 117293106
methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate
CID 156849132
ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
CID 168950734

Frequently Asked Questions

What is the IUPAC name of O-[(3-methylsulfanylphenyl)methyl]hydroxylamine?
The IUPAC name of O-[(3-methylsulfanylphenyl)methyl]hydroxylamine (CID 117276756) is O-[(3-methylsulfanylphenyl)methyl]hydroxylamine.
What is the SMILES notation for O-[(3-methylsulfanylphenyl)methyl]hydroxylamine?
The canonical SMILES for O-[(3-methylsulfanylphenyl)methyl]hydroxylamine is CSc1cccc(CON)c1.
What is the InChIKey of O-[(3-methylsulfanylphenyl)methyl]hydroxylamine?
The InChIKey is MBXXKFUCMRFFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-11-8-4-2-3-7(5-8)6-10-9/h2-5H,6,9H2,1H3.
What are the key properties of O-[(3-methylsulfanylphenyl)methyl]hydroxylamine?
O-[(3-methylsulfanylphenyl)methyl]hydroxylamine has a molecular weight of 169.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3-methylsulfanylphenyl)methyl]hydroxylamine is sourced from PubChem (CID 117276756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).