5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole

C13H15ClN2OS — CID 66110794

IUPAC5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(SCc2noc(CCCCl)n2)c1
InChIInChI=1S/C13H15ClN2OS/c1-10-4-2-5-11(8-10)18-9-12-15-13(17-16-12)6-3-7-14/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyOZBGCUCZCMAKQL-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.84
Rot. Bonds6

About 5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole

5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 66110794) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID66110794
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1cccc(SCc2noc(CCCCl)n2)c1
InChIInChI=1S/C13H15ClN2OS/c1-10-4-2-5-11(8-10)18-9-12-15-13(17-16-12)6-3-7-14/h2,4-5,8H,3,6-7,9H2,1H3
InChIKeyOZBGCUCZCMAKQL-UHFFFAOYSA-N
XLogP3.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 66110794) is 5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1cccc(SCc2noc(CCCCl)n2)c1.
What is the InChIKey of 5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is OZBGCUCZCMAKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-10-4-2-5-11(8-10)18-9-12-15-13(17-16-12)6-3-7-14/h2,4-5,8H,3,6-7,9H2,1H3.
What are the key properties of 5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 282.80 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 66110794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).