1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone

C15H16N2O3S — CID 51113568

IUPAC1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone
SMILESCCCn1ccnc1SCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3S/c1-2-6-17-7-5-16-15(17)21-9-12(18)11-3-4-13-14(8-11)20-10-19-13/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyFOHGQQJHYAEVKX-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.00
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone (PubChem CID 51113568) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone
PubChem CID51113568
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone
SMILESCCCn1ccnc1SCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3S/c1-2-6-17-7-5-16-15(17)21-9-12(18)11-3-4-13-14(8-11)20-10-19-13/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyFOHGQQJHYAEVKX-UHFFFAOYSA-N
XLogP3.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile
CID 162654727
N-[2-hydroxy-5-[2-(1-propylimidazol-2-yl)sulfanylacetyl]phenyl]acetamide
CID 33295230
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80580043
1-(1,3-benzodioxol-5-yl)-2-pyrazol-1-ylethanone
CID 43798084
1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40671169
1-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17412072
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17446540
1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone
CID 17444026
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 17344800
N-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 7151096
1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
CID 47356559
1-(1,3-benzodioxol-5-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17437887

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone (CID 51113568) is 1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone is CCCn1ccnc1SCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone?
The InChIKey is FOHGQQJHYAEVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-6-17-7-5-16-15(17)21-9-12(18)11-3-4-13-14(8-11)20-10-19-13/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone has a molecular weight of 304.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 51113568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).