2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine

C13H15N3O2S — CID 94700120

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine
SMILESNCCSc1nccn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15N3O2S/c14-3-8-19-13-15-4-5-16(13)10-1-2-11-12(9-10)18-7-6-17-11/h1-2,4-5,9H,3,6-8,14H2
InChIKeyAASZNZDCVIHIFS-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.69
Rot. Bonds4

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine (PubChem CID 94700120) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine
PubChem CID94700120
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine
SMILESNCCSc1nccn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15N3O2S/c14-3-8-19-13-15-4-5-16(13)10-1-2-11-12(9-10)18-7-6-17-11/h1-2,4-5,9H,3,6-8,14H2
InChIKeyAASZNZDCVIHIFS-UHFFFAOYSA-N
XLogP1.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide
CID 94700017
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3239180
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimidazol-4-yl]methanamine
CID 82294718
2-[1-(4-methylphenyl)imidazol-2-yl]sulfanylethanol
CID 82129265
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylethanol
CID 82129775
1-(1,3-benzodioxol-5-yl)-2-methylsulfonylimidazole
CID 82133808
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39969915
2-[1-(4-bromophenyl)imidazol-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 46812967
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-4-yl]methanamine
CID 114702865
2-(4-methylpentylsulfanyl)-1-(3-methylphenyl)imidazole
CID 129255839
1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]pyrazol-3-amine
CID 115478402
2-(1-propan-2-ylimidazol-2-yl)sulfanylethanamine
CID 82125386

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine (CID 94700120) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine is NCCSc1nccn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine?
The InChIKey is AASZNZDCVIHIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-3-8-19-13-15-4-5-16(13)10-1-2-11-12(9-10)18-7-6-17-11/h1-2,4-5,9H,3,6-8,14H2.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine has a molecular weight of 277.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine is sourced from PubChem (CID 94700120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).