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

C8H12N2O4S — CID 115337585

IUPAC(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESC[C@H](O)c1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C8H12N2O4S/c1-5(11)8-9-7(10-14-8)6-2-3-15(12,13)4-6/h5-6,11H,2-4H2,1H3/t5-,6?/m0/s1
InChIKeyQPMVRTZGJXMBGZ-ZBHICJROSA-N
MW232.26 g/mol
LogP0.03
Rot. Bonds2

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

(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 115337585) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is (1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID115337585
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
SMILESC[C@H](O)c1nc(C2CCS(=O)(=O)C2)no1
InChIInChI=1S/C8H12N2O4S/c1-5(11)8-9-7(10-14-8)6-2-3-15(12,13)4-6/h5-6,11H,2-4H2,1H3/t5-,6?/m0/s1
InChIKeyQPMVRTZGJXMBGZ-ZBHICJROSA-N
XLogP0.03
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115079891
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901772
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
(1S)-1-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263723
3-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 113289869
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
(1R)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 104902174
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 113289589
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 115337499
methyl 2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115336087
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526317

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of (1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol (CID 115337585) is (1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for (1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol is C[C@H](O)c1nc(C2CCS(=O)(=O)C2)no1.
What is the InChIKey of (1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is QPMVRTZGJXMBGZ-ZBHICJROSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-5(11)8-9-7(10-14-8)6-2-3-15(12,13)4-6/h5-6,11H,2-4H2,1H3/t5-,6?/m0/s1.
What are the key properties of (1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol?
(1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 232.26 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 115337585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).