5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole

C8H11ClN2OS — CID 80620869

IUPAC5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(C2CCCS2)no1
InChIInChI=1S/C8H11ClN2OS/c1-5(9)8-10-7(11-12-8)6-3-2-4-13-6/h5-6H,2-4H2,1H3
InChIKeyFQXIPTFQRPEGCU-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.94
Rot. Bonds2

About 5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole

5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole (PubChem CID 80620869) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
PubChem CID80620869
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(C2CCCS2)no1
InChIInChI=1S/C8H11ClN2OS/c1-5(9)8-10-7(11-12-8)6-3-2-4-13-6/h5-6H,2-4H2,1H3
InChIKeyFQXIPTFQRPEGCU-UHFFFAOYSA-N
XLogP2.94
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 80637584
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620093
N-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80620076
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 80637950
ethyl 3-methyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoate
CID 80620100
2-methyl-1-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80620091
5-(diethoxymethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
CID 80638291
(1-methylpyrazol-4-yl)-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 113279657
2-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 80620615
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 80620897
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 80637565
N-[2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 80620623

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole (CID 80620869) is 5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole is CC(Cl)c1nc(C2CCCS2)no1.
What is the InChIKey of 5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole?
The InChIKey is FQXIPTFQRPEGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c1-5(9)8-10-7(11-12-8)6-3-2-4-13-6/h5-6H,2-4H2,1H3.
What are the key properties of 5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole has a molecular weight of 218.71 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 80620869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).