4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

C13H12N2O3S — CID 83200941

IUPAC4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCOc1cccc(-c2noc(C3CSCC3=O)n2)c1
InChIInChI=1S/C13H12N2O3S/c1-17-9-4-2-3-8(5-9)12-14-13(18-15-12)10-6-19-7-11(10)16/h2-5,10H,6-7H2,1H3
InChIKeyIANBNCIZCYNJOG-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.14
Rot. Bonds3

About 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 83200941) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID83200941
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCOc1cccc(-c2noc(C3CSCC3=O)n2)c1
InChIInChI=1S/C13H12N2O3S/c1-17-9-4-2-3-8(5-9)12-14-13(18-15-12)10-6-19-7-11(10)16/h2-5,10H,6-7H2,1H3
InChIKeyIANBNCIZCYNJOG-UHFFFAOYSA-N
XLogP2.14
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191770
5-cyclopropyl-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 19658006
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83200939
5-[(2R)-azetidin-2-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 120841721
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201600
3-(3-methoxyphenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 28805640
3-(3-methoxyphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 63032530
3-(3-methoxyphenyl)-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424834
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191782
3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841699
5-[(1R,2S)-2-(furan-2-yl)cyclopropyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 97064055
4-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201124

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 83200941) is 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is COc1cccc(-c2noc(C3CSCC3=O)n2)c1.
What is the InChIKey of 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is IANBNCIZCYNJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-17-9-4-2-3-8(5-9)12-14-13(18-15-12)10-6-19-7-11(10)16/h2-5,10H,6-7H2,1H3.
What are the key properties of 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one has a molecular weight of 276.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 83200941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).