7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C10H13NO3S — CID 61289262

IUPAC7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCS(=O)Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C10H13NO3S/c1-15(12)6-7-4-9-10(5-8(7)11)14-3-2-13-9/h4-5H,2-3,6,11H2,1H3
InChIKeyJUBHAVKKEGZSJP-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.92
Rot. Bonds2

About 7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 61289262) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID61289262
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCS(=O)Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C10H13NO3S/c1-15(12)6-7-4-9-10(5-8(7)11)14-3-2-13-9/h4-5H,2-3,6,11H2,1H3
InChIKeyJUBHAVKKEGZSJP-UHFFFAOYSA-N
XLogP0.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 107753748
7-(benzylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61301855
7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43444653
methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate
CID 43618039
7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43382367
propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 82550278
7-[[methyl(pentan-3-yl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43570680
6-ethyl-1,3-benzodioxol-5-amine;N-methylmethanamine
CID 70549954
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 43259791
7-[[cycloheptyl(methyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43613817
ethane;7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 145173589
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethylpiperidin-4-amine
CID 43585758

Frequently Asked Questions

What is the IUPAC name of 7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 61289262) is 7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is CS(=O)Cc1cc2c(cc1N)OCCO2.
What is the InChIKey of 7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is JUBHAVKKEGZSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-15(12)6-7-4-9-10(5-8(7)11)14-3-2-13-9/h4-5H,2-3,6,11H2,1H3.
What are the key properties of 7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 227.28 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 61289262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).