3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine

C13H13N3O2S — CID 106678680

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine
SMILESNc1nccnc1SCC1COc2ccccc2O1
InChIInChI=1S/C13H13N3O2S/c14-12-13(16-6-5-15-12)19-8-9-7-17-10-3-1-2-4-11(10)18-9/h1-6,9H,7-8H2,(H2,14,15)
InChIKeyMTTOJOQUBDVSJE-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.99
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine (PubChem CID 106678680) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine
PubChem CID106678680
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine
SMILESNc1nccnc1SCC1COc2ccccc2O1
InChIInChI=1S/C13H13N3O2S/c14-12-13(16-6-5-15-12)19-8-9-7-17-10-3-1-2-4-11(10)18-9/h1-6,9H,7-8H2,(H2,14,15)
InChIKeyMTTOJOQUBDVSJE-UHFFFAOYSA-N
XLogP1.99
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 43241355
6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyridin-3-amine
CID 43301150
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7472644
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 42942619
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrimidine
CID 4179271
3-[[(2R)-oxolan-2-yl]methylsulfanyl]pyrazin-2-amine
CID 130831521
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 40560885
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
CID 134085528
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-1H-benzimidazole
CID 686008
2,3-dihydro-1,4-benzodioxin-3-ylmethyl N'-aminocarbamimidothioate
CID 77061065

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine (CID 106678680) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine is Nc1nccnc1SCC1COc2ccccc2O1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine?
The InChIKey is MTTOJOQUBDVSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-12-13(16-6-5-15-12)19-8-9-7-17-10-3-1-2-4-11(10)18-9/h1-6,9H,7-8H2,(H2,14,15).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine has a molecular weight of 275.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)pyrazin-2-amine is sourced from PubChem (CID 106678680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).