N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine

C9H11NO2S — CID 163890520

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
SMILESSNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H11NO2S/c13-10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,10,13H,3-4,6H2
InChIKeyQBDHVWJPVYUMPE-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.39
Rot. Bonds2

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine (PubChem CID 163890520) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
PubChem CID163890520
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
SMILESSNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H11NO2S/c13-10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,10,13H,3-4,6H2
InChIKeyQBDHVWJPVYUMPE-UHFFFAOYSA-N
XLogP1.39
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propan-2-ol
CID 29187822
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1,1-difluoropropan-2-ol
CID 103731620
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-naphthalen-2-ylmethanamine
CID 134033259
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-amine
CID 83011765
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719777
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-dimethylpyrrol-1-amine
CID 79090148
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethylamino]propan-2-ol
CID 17056661
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2H-tetrazol-5-amine
CID 17057745

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine (CID 163890520) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine is SNCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine?
The InChIKey is QBDHVWJPVYUMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c13-10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,10,13H,3-4,6H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine has a molecular weight of 197.26 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine is sourced from PubChem (CID 163890520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).