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

C10H14N2O3S — CID 83201117

IUPAC4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCOCCCc1noc(C2CSCC2=O)n1
InChIInChI=1S/C10H14N2O3S/c1-14-4-2-3-9-11-10(15-12-9)7-5-16-6-8(7)13/h7H,2-6H2,1H3
InChIKeyXOEHBLBDBGUJIX-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.05
Rot. Bonds5

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

4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 83201117) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID83201117
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCOCCCc1noc(C2CSCC2=O)n1
InChIInChI=1S/C10H14N2O3S/c1-14-4-2-3-9-11-10(15-12-9)7-5-16-6-8(7)13/h7H,2-6H2,1H3
InChIKeyXOEHBLBDBGUJIX-UHFFFAOYSA-N
XLogP1.05
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200610
4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201113
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83201200
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-N-propylthiolan-3-amine
CID 83200497
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200944
4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201118
4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200950
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201211
3-(3-methoxypropyl)-5-(1,2,3,4-tetrahydroisoquinolin-4-yl)-1,2,4-oxadiazole
CID 65262857
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83201156
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201600
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83200939

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 83201117) is 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is COCCCc1noc(C2CSCC2=O)n1.
What is the InChIKey of 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is XOEHBLBDBGUJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-14-4-2-3-9-11-10(15-12-9)7-5-16-6-8(7)13/h7H,2-6H2,1H3.
What are the key properties of 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one has a molecular weight of 242.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 83201117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).