6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine

C11H13N3O3S — CID 115478815

IUPAC6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine
SMILES[N-]=[N+]=NCCCS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13N3O3S/c12-14-13-4-1-7-18(15)9-2-3-10-11(8-9)17-6-5-16-10/h2-3,8H,1,4-7H2
InChIKeySXKIGBUZIAEZNY-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.27
Rot. Bonds5

About 6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine

6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 115478815) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID115478815
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine
SMILES[N-]=[N+]=NCCCS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13N3O3S/c12-14-13-4-1-7-18(15)9-2-3-10-11(8-9)17-6-5-16-10/h2-3,8H,1,4-7H2
InChIKeySXKIGBUZIAEZNY-UHFFFAOYSA-N
XLogP2.27
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
CID 113318461
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline
CID 115478755
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479156
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-2,2-dimethylpentan-1-amine
CID 115480480
5-[(R)-3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl]-2,2-dimethylpentanenitrile
CID 96524192
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119630731
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanone
CID 115479414
2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 66188903
N-(2-aminoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide
CID 119385587
1-(3-azidopropylsulfinyl)-2-fluorobenzene
CID 61396870
N-cyclopentyl-3-[(S)-2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl]propanamide
CID 95761007

Frequently Asked Questions

What is the IUPAC name of 6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine (CID 115478815) is 6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine is [N-]=[N+]=NCCCS(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is SXKIGBUZIAEZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c12-14-13-4-1-7-18(15)9-2-3-10-11(8-9)17-6-5-16-10/h2-3,8H,1,4-7H2.
What are the key properties of 6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine?
6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 267.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 115478815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).