N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine

C8H9NO2S — CID 117279627

IUPACN-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine
SMILESONCc1ccc2c(c1)SCO2
InChIInChI=1S/C8H9NO2S/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-3,9-10H,4-5H2
InChIKeyWHMKKLZNOURRFR-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.61
Rot. Bonds2

About N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine

N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine (PubChem CID 117279627) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine.

Molecular Properties

Compound NameN-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine
PubChem CID117279627
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC NameN-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine
SMILESONCc1ccc2c(c1)SCO2
InChIInChI=1S/C8H9NO2S/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-3,9-10H,4-5H2
InChIKeyWHMKKLZNOURRFR-UHFFFAOYSA-N
XLogP1.61
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodo-1,3-benzoxathiole
CID 71041502
N-[(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)methyl]hydroxylamine
CID 117332292
N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82600111
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
6-ethyl-2,3-dihydro-1,4-benzoxathiine
CID 89012903
1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid
CID 117318038
[1-(1,3-benzoxathiol-5-yl)cyclobutyl]methanamine
CID 117316953
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1-(1,3-benzoxathiol-6-yl)cyclopropan-1-ol
CID 117284718
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine?
The IUPAC name of N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine (CID 117279627) is N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine.
What is the SMILES notation for N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine?
The canonical SMILES for N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine is ONCc1ccc2c(c1)SCO2.
What is the InChIKey of N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine?
The InChIKey is WHMKKLZNOURRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-3,9-10H,4-5H2.
What are the key properties of N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine?
N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine has a molecular weight of 183.23 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxathiol-5-ylmethyl)hydroxylamine is sourced from PubChem (CID 117279627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).