S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine

C9H12N2O2S — CID 89344288

IUPACS-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine
SMILESNSNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C9H12N2O2S/c10-14-11-5-7-6-12-8-3-1-2-4-9(8)13-7/h1-4,7,11H,5-6,10H2/t7-/m0/s1
InChIKeyXQVXLBQVBKMEHF-ZETCQYMHSA-N
MW212.27 g/mol
LogP0.94
Rot. Bonds3

About S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine

S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine (PubChem CID 89344288) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine.

Molecular Properties

Compound NameS-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine
PubChem CID89344288
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC NameS-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine
SMILESNSNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C9H12N2O2S/c10-14-11-5-7-6-12-8-3-1-2-4-9(8)13-7/h1-4,7,11H,5-6,10H2/t7-/m0/s1
InChIKeyXQVXLBQVBKMEHF-ZETCQYMHSA-N
XLogP0.94
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
CID 83960709
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473

Frequently Asked Questions

What is the IUPAC name of S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine?
The IUPAC name of S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine (CID 89344288) is S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine.
What is the SMILES notation for S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine?
The canonical SMILES for S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine is NSNC[C@H]1COc2ccccc2O1.
What is the InChIKey of S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine?
The InChIKey is XQVXLBQVBKMEHF-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O2S/c10-14-11-5-7-6-12-8-3-1-2-4-9(8)13-7/h1-4,7,11H,5-6,10H2/t7-/m0/s1.
What are the key properties of S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine?
S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine has a molecular weight of 212.27 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine is sourced from PubChem (CID 89344288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).