3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole

C11H17ClN2OS — CID 103096020

IUPAC3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(C2(C)CCCS2)n1
InChIInChI=1S/C11H17ClN2OS/c1-3-5-8(12)9-13-10(15-14-9)11(2)6-4-7-16-11/h8H,3-7H2,1-2H3
InChIKeyGKODEUFOLDDJGG-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.89
Rot. Bonds4

About 3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole

3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole (PubChem CID 103096020) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole
PubChem CID103096020
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC Name3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(C2(C)CCCS2)n1
InChIInChI=1S/C11H17ClN2OS/c1-3-5-8(12)9-13-10(15-14-9)11(2)6-4-7-16-11/h8H,3-7H2,1-2H3
InChIKeyGKODEUFOLDDJGG-UHFFFAOYSA-N
XLogP3.89
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.89
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

1-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-2-piperidin-1-ylethanamine
CID 104636043
N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 81451470
3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole
CID 106827745
3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
CID 107002023
5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 81450171
2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637088
3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole
CID 103095789
5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 81452050
5-(2-methylthiolan-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 81451840
3-(1-chloroethyl)-5-(1-methylcyclopentyl)-1,2,4-oxadiazole
CID 102661074
3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 103095840
1-[5-(2-methylthiolan-2-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 81452795

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole (CID 103096020) is 3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(C2(C)CCCS2)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole?
The InChIKey is GKODEUFOLDDJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS/c1-3-5-8(12)9-13-10(15-14-9)11(2)6-4-7-16-11/h8H,3-7H2,1-2H3.
What are the key properties of 3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole has a molecular weight of 260.79 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103096020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).