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

C9H14N2O4S — CID 115079955

IUPAC1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESCC(O)c1nc(CC2CCCS2(=O)=O)no1
InChIInChI=1S/C9H14N2O4S/c1-6(12)9-10-8(11-15-9)5-7-3-2-4-16(7,13)14/h6-7,12H,2-5H2,1H3
InChIKeyCUEKFAUGWYLGLW-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.24
Rot. Bonds3

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

1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 115079955) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID115079955
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESCC(O)c1nc(CC2CCCS2(=O)=O)no1
InChIInChI=1S/C9H14N2O4S/c1-6(12)9-10-8(11-15-9)5-7-3-2-4-16(7,13)14/h6-7,12H,2-5H2,1H3
InChIKeyCUEKFAUGWYLGLW-UHFFFAOYSA-N
XLogP0.24
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol with MolForge

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Related Compounds

1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081152
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 115081413
3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 115081735
[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 115079966
1-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078149
1-[3-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63221785
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078218
2-[(5-piperidin-2-yl-1,2,4-oxadiazol-3-yl)methyl]thiane 1,1-dioxide
CID 115080807
1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115079891
2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078447
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115083091
1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078307

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The IUPAC name of 1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol (CID 115079955) is 1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol.
What is the SMILES notation for 1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The canonical SMILES for 1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol is CC(O)c1nc(CC2CCCS2(=O)=O)no1.
What is the InChIKey of 1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is CUEKFAUGWYLGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-6(12)9-10-8(11-15-9)5-7-3-2-4-16(7,13)14/h6-7,12H,2-5H2,1H3.
What are the key properties of 1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol?
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 246.29 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 115079955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).