3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one

C11H17N3O2S — CID 71937221

IUPAC3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one
SMILESCCn1ccnc1SCCCN1CCOC1=O
InChIInChI=1S/C11H17N3O2S/c1-2-13-6-4-12-10(13)17-9-3-5-14-7-8-16-11(14)15/h4,6H,2-3,5,7-9H2,1H3
InChIKeyYACHQUZCSDRMOG-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.84
Rot. Bonds6

About 3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one

3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one (PubChem CID 71937221) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one
PubChem CID71937221
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one
SMILESCCn1ccnc1SCCCN1CCOC1=O
InChIInChI=1S/C11H17N3O2S/c1-2-13-6-4-12-10(13)17-9-3-5-14-7-8-16-11(14)15/h4,6H,2-3,5,7-9H2,1H3
InChIKeyYACHQUZCSDRMOG-UHFFFAOYSA-N
XLogP1.84
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-Imidazol-1-ylbut-2-ynyl)-1,3-oxazolidin-2-one
CID 15065571
tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979797
tert-butyl (4S)-4-[(R)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979802
2-(1-Methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 4064035
2-(1-Methylimidazol-2-ylthio)-1-morpholin-4-ylethan-1-one
CID 4102746
Ethyl 2-[imidazole-1-carbonyl(2-methylsulfanylethyl)amino]acetate
CID 13376931
1-tert-Butoxycarbonyl-4-(1-methylimidazol-2-ylthio)piperidine
CID 18538940
Tert-butyl 3-[(1-methylimidazol-2-yl)sulfanylmethyl]azetidine-1-carboxylate
CID 21978428
1-(2-Methoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate
CID 118645038
1-Ethyl-3-(2-methoxyethyl)imidazol-3-ium;3-methylsulfanylpropanoate
CID 118645188
1-(2-Ethoxyethyl)-3-ethylimidazol-1-ium;3-methylsulfanylpropanoate
CID 118645254
1-(2-Ethoxyethyl)-3-methylimidazol-3-ium;3-methylsulfanylpropanoate
CID 118645746

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one (CID 71937221) is 3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one is CCn1ccnc1SCCCN1CCOC1=O.
What is the InChIKey of 3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one?
The InChIKey is YACHQUZCSDRMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-2-13-6-4-12-10(13)17-9-3-5-14-7-8-16-11(14)15/h4,6H,2-3,5,7-9H2,1H3.
What are the key properties of 3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one?
3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one has a molecular weight of 255.34 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethylimidazol-2-yl)sulfanylpropyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71937221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).