1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol

C9H14N2O4S — CID 115079891

IUPAC1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCC(O)c1nc(C2CCS(=O)(=O)CC2)no1
InChIInChI=1S/C9H14N2O4S/c1-6(12)9-10-8(11-15-9)7-2-4-16(13,14)5-3-7/h6-7,12H,2-5H2,1H3
InChIKeyZXEMQPHIYGNYHK-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.42
Rot. Bonds2

About 1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol

1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 115079891) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID115079891
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESCC(O)c1nc(C2CCS(=O)(=O)CC2)no1
InChIInChI=1S/C9H14N2O4S/c1-6(12)9-10-8(11-15-9)7-2-4-16(13,14)5-3-7/h6-7,12H,2-5H2,1H3
InChIKeyZXEMQPHIYGNYHK-UHFFFAOYSA-N
XLogP0.42
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115337585
(1S)-1-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263723
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901772
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63346025
3-[5-[1-(azetidin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 116682617
N-[1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 113289901
1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107924492
(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 80637584
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)pentan-3-one
CID 80610154
(1S,2R)-1-amino-1-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 104965493
3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65392070
2-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561054

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of 1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol (CID 115079891) is 1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for 1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for 1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol is CC(O)c1nc(C2CCS(=O)(=O)CC2)no1.
What is the InChIKey of 1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is ZXEMQPHIYGNYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-6(12)9-10-8(11-15-9)7-2-4-16(13,14)5-3-7/h6-7,12H,2-5H2,1H3.
What are the key properties of 1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol?
1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 246.29 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 115079891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).