methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate

C12H15NO4S — CID 43618039

IUPACmethyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H15NO4S/c1-15-12(14)7-18-6-8-4-10-11(5-9(8)13)17-3-2-16-10/h4-5H,2-3,6-7,13H2,1H3
InChIKeyYLUFKQGYRMIYFE-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.45
Rot. Bonds4

About methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate

methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate (PubChem CID 43618039) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate
PubChem CID43618039
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cc2c(cc1N)OCCO2
InChIInChI=1S/C12H15NO4S/c1-15-12(14)7-18-6-8-4-10-11(5-9(8)13)17-3-2-16-10/h4-5H,2-3,6-7,13H2,1H3
InChIKeyYLUFKQGYRMIYFE-UHFFFAOYSA-N
XLogP1.45
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propan-1-ol
CID 66115186
propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 82550278
7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61289262
methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate
CID 64615207
methyl 2-[(4-amino-2-bromophenyl)methylsulfanyl]acetate
CID 60791696
7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43444653
1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 43259791
methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate
CID 43617921
methyl 3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 64988883
7-[(2,5-dimethylphenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260346
7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260248
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate (CID 43618039) is methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate is COC(=O)CSCc1cc2c(cc1N)OCCO2.
What is the InChIKey of methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate?
The InChIKey is YLUFKQGYRMIYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-15-12(14)7-18-6-8-4-10-11(5-9(8)13)17-3-2-16-10/h4-5H,2-3,6-7,13H2,1H3.
What are the key properties of methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate?
methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate has a molecular weight of 269.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate is sourced from PubChem (CID 43618039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).