N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine

C11H13NO2S — CID 163542578

IUPACN-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine
SMILESCC1(C)OCc2cccc(C=NS)c2O1
InChIInChI=1S/C11H13NO2S/c1-11(2)13-7-9-5-3-4-8(6-12-15)10(9)14-11/h3-6,15H,7H2,1-2H3
InChIKeyFCIUICUQGNHKFO-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.60
Rot. Bonds1

About N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine

N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine (PubChem CID 163542578) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine
PubChem CID163542578
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameN-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine
SMILESCC1(C)OCc2cccc(C=NS)c2O1
InChIInChI=1S/C11H13NO2S/c1-11(2)13-7-9-5-3-4-8(6-12-15)10(9)14-11/h3-6,15H,7H2,1-2H3
InChIKeyFCIUICUQGNHKFO-UHFFFAOYSA-N
XLogP2.60
TPSA30.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-2,2-dimethyl-4H-1,3-benzodioxine
CID 70446962
8-bromo-2,2-difluoro-4H-1,3-benzodioxine
CID 70011646
(3-butyl-1,2-dihydroimidazol-4-yl)-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methanol
CID 67867510
7-iodo-2,2-dimethyl-4H-1,3-benzodioxine
CID 23439888
3,3-dimethyl-4-propan-2-yl-1H-2-benzofuran
CID 59734404
tert-butyl 2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1,2-bis(trimethylsilyloxy)ethyl]amino]acetate
CID 58212118
5-[(E)-2-[(3aR,4R,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethenyl]-2,2-dimethyl-4H-1,3-benzodioxine
CID 162624700
ethane;4-[(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methylideneamino]benzonitrile
CID 142107183
trimethyl-(1-methyl-3H-2-benzofuran-1-yl)silane
CID 11267868
trimethyl-[(1R)-1-methyl-3H-2-benzofuran-1-yl]silane
CID 12997112
trimethyl-[(1S)-1-methyl-3H-2-benzofuran-1-yl]silane
CID 101240367
8-[(Z)-prop-1-enyl]-4H-1,3-benzodioxine
CID 143586852

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine?
The IUPAC name of N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine (CID 163542578) is N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine.
What is the SMILES notation for N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine?
The canonical SMILES for N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine is CC1(C)OCc2cccc(C=NS)c2O1.
What is the InChIKey of N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine?
The InChIKey is FCIUICUQGNHKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-11(2)13-7-9-5-3-4-8(6-12-15)10(9)14-11/h3-6,15H,7H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine?
N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine has a molecular weight of 223.30 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine is sourced from PubChem (CID 163542578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).