(3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one

C17H18N2O4S — CID 94819417

IUPAC(3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@@H]1CCOC1=O
InChIInChI=1S/C17H18N2O4S/c1-2-19-12(10-18-17(19)24-15-5-6-23-16(15)20)11-3-4-13-14(9-11)22-8-7-21-13/h3-4,9-10,15H,2,5-8H2,1H3/t15-/m1/s1
InChIKeyJLZREULEEYWMLG-OAHLLOKOSA-N
MW346.41 g/mol
LogP2.75
Rot. Bonds4

About (3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one

(3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one (PubChem CID 94819417) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one
PubChem CID94819417
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@@H]1CCOC1=O
InChIInChI=1S/C17H18N2O4S/c1-2-19-12(10-18-17(19)24-15-5-6-23-16(15)20)11-3-4-13-14(9-11)22-8-7-21-13/h3-4,9-10,15H,2,5-8H2,1H3/t15-/m1/s1
InChIKeyJLZREULEEYWMLG-OAHLLOKOSA-N
XLogP2.75
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one
CID 55590233
3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
CID 47018283
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 30989759
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole
CID 167939226
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 18193871
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine
CID 55574764
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 4794374
ethyl 6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55375018
4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 8005625
2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate
CID 56529245
(4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41030202
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 17392830

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one?
The IUPAC name of (3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one (CID 94819417) is (3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one.
What is the SMILES notation for (3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one?
The canonical SMILES for (3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one is CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@@H]1CCOC1=O.
What is the InChIKey of (3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one?
The InChIKey is JLZREULEEYWMLG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-2-19-12(10-18-17(19)24-15-5-6-23-16(15)20)11-3-4-13-14(9-11)22-8-7-21-13/h3-4,9-10,15H,2,5-8H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one?
(3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one has a molecular weight of 346.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one is sourced from PubChem (CID 94819417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).