6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine

C9H9NO3S — CID 123927050

IUPAC6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine
SMILES[3H][S@](=O)N=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H9NO3S/c11-14-10-6-7-1-2-8-9(5-7)13-4-3-12-8/h1-2,5-6,14H,3-4H2/i14T
InChIKeyDDGVJAYYQLUGCY-UUEKIZJGSA-N
MW213.25 g/mol
LogP0.74
Rot. Bonds2

About 6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine

6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 123927050) has the molecular formula C9H9NO3S and a molecular weight of 213.25 g/mol. Its IUPAC name is 6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID123927050
Molecular FormulaC9H9NO3S
Molecular Weight213.25 g/mol
Exact Mass213.04
IUPAC Name6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine
SMILES[3H][S@](=O)N=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H9NO3S/c11-14-10-6-7-1-2-8-9(5-7)13-4-3-12-8/h1-2,5-6,14H,3-4H2/i14T
InChIKeyDDGVJAYYQLUGCY-UUEKIZJGSA-N
XLogP0.74
TPSA47.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 118916413
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)hexanediamide
CID 3401753
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-2-hydroxyacetamide
CID 4174508
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
CID 14149968
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)imidazolidine-2,4-dione
CID 4298348
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
CID 118131778
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide
CID 14149970

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine (CID 123927050) is 6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine is [3H][S@](=O)N=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DDGVJAYYQLUGCY-UUEKIZJGSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-14-10-6-7-1-2-8-9(5-7)13-4-3-12-8/h1-2,5-6,14H,3-4H2/i14T.
What are the key properties of 6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine?
6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 213.25 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-tritiosulfinyl]iminomethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 123927050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).