4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

C9H14N2O4S2 — CID 116633548

IUPAC4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCC(c1noc(C2CSCC2O)n1)S(C)(=O)=O
InChIInChI=1S/C9H14N2O4S2/c1-5(17(2,13)14)8-10-9(15-11-8)6-3-16-4-7(6)12/h5-7,12H,3-4H2,1-2H3
InChIKeyJCYORFAXPDGXFS-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.37
Rot. Bonds3

About 4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 116633548) has the molecular formula C9H14N2O4S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID116633548
Molecular FormulaC9H14N2O4S2
Molecular Weight278.36 g/mol
Exact Mass278.04
IUPAC Name4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCC(c1noc(C2CSCC2O)n1)S(C)(=O)=O
InChIInChI=1S/C9H14N2O4S2/c1-5(17(2,13)14)8-10-9(15-11-8)6-3-16-4-7(6)12/h5-7,12H,3-4H2,1-2H3
InChIKeyJCYORFAXPDGXFS-UHFFFAOYSA-N
XLogP0.37
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,5S)-5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912535
3-(1-methylsulfonylethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 116632674
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201224
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201621
4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201686
4-[3-(4-tert-butylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83191927
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201298
4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200871
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-N-ethylthiolan-3-amine
CID 83201404
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83191926
4-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201543
4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200548

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The IUPAC name of 4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 116633548) is 4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for 4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for 4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is CC(c1noc(C2CSCC2O)n1)S(C)(=O)=O.
What is the InChIKey of 4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is JCYORFAXPDGXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S2/c1-5(17(2,13)14)8-10-9(15-11-8)6-3-16-4-7(6)12/h5-7,12H,3-4H2,1-2H3.
What are the key properties of 4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 278.36 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is sourced from PubChem (CID 116633548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).