3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole

C12H13ClN2OS — CID 103095546

IUPAC3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(-c2ccccc2SC)n1
InChIInChI=1S/C12H13ClN2OS/c1-3-9(13)11-14-12(16-15-11)8-6-4-5-7-10(8)17-2/h4-7,9H,3H2,1-2H3
InChIKeyIJNWTUMOQSQUIY-UHFFFAOYSA-N
MW268.77 g/mol
LogP4.15
Rot. Bonds4

About 3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole

3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole (PubChem CID 103095546) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole
PubChem CID103095546
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(-c2ccccc2SC)n1
InChIInChI=1S/C12H13ClN2OS/c1-3-9(13)11-14-12(16-15-11)8-6-4-5-7-10(8)17-2/h4-7,9H,3H2,1-2H3
InChIKeyIJNWTUMOQSQUIY-UHFFFAOYSA-N
XLogP4.15
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 54.15
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-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096524
3-(1-chloropropyl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 103095565
3-(1-chloropropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 103095388
5-(2-bromo-4-fluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095522
2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 79205411
5-(3-bromophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095340
2-cyclobutyloxy-1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634959
N-[[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 79205628
3-(1-chloropropyl)-5-(1-phenylpropyl)-1,2,4-oxadiazole
CID 103095669
3-(1-chloropropyl)-5-(1-phenylpyrazol-4-yl)-1,2,4-oxadiazole
CID 103095653
5-(2-methylsulfanylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 1484241
5-(4-bromo-2,6-difluorophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095497

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole (CID 103095546) is 3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole is CCC(Cl)c1noc(-c2ccccc2SC)n1.
What is the InChIKey of 3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole?
The InChIKey is IJNWTUMOQSQUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-3-9(13)11-14-12(16-15-11)8-6-4-5-7-10(8)17-2/h4-7,9H,3H2,1-2H3.
What are the key properties of 3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole?
3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole has a molecular weight of 268.77 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).