2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile

C15H13N3O3S — CID 162654727

IUPAC2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile
SMILESN#CCn1ccnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O3S/c16-3-5-18-6-4-17-15(18)22-10-12(19)11-1-2-13-14(9-11)21-8-7-20-13/h1-2,4,6,9H,5,7-8,10H2
InChIKeyPTNGAXZNCFUKJN-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.15
Rot. Bonds5

About 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile

2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile (PubChem CID 162654727) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile
PubChem CID162654727
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile
SMILESN#CCn1ccnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13N3O3S/c16-3-5-18-6-4-17-15(18)22-10-12(19)11-1-2-13-14(9-11)21-8-7-20-13/h1-2,4,6,9H,5,7-8,10H2
InChIKeyPTNGAXZNCFUKJN-UHFFFAOYSA-N
XLogP2.15
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone
CID 51113568
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile
CID 63337216
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 17392631
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876866
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylethanone
CID 61230240
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 7456338
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132822
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
CID 7940339
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 5173797
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39969915
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 8723825

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile (CID 162654727) is 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile is N#CCn1ccnc1SCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile?
The InChIKey is PTNGAXZNCFUKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c16-3-5-18-6-4-17-15(18)22-10-12(19)11-1-2-13-14(9-11)21-8-7-20-13/h1-2,4,6,9H,5,7-8,10H2.
What are the key properties of 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile?
2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile has a molecular weight of 315.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanylimidazol-1-yl]acetonitrile is sourced from PubChem (CID 162654727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).