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

C8H13ClN2OS — CID 103095693

IUPAC3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(CCSC)n1
InChIInChI=1S/C8H13ClN2OS/c1-3-6(9)8-10-7(12-11-8)4-5-13-2/h6H,3-5H2,1-2H3
InChIKeyXDMKLGNZALFUOO-UHFFFAOYSA-N
MW220.72 g/mol
LogP2.66
Rot. Bonds5

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

3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole (PubChem CID 103095693) has the molecular formula C8H13ClN2OS and a molecular weight of 220.72 g/mol. Its IUPAC name is 3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
PubChem CID103095693
Molecular FormulaC8H13ClN2OS
Molecular Weight220.72 g/mol
Exact Mass220.04
IUPAC Name3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(CCSC)n1
InChIInChI=1S/C8H13ClN2OS/c1-3-6(9)8-10-7(12-11-8)4-5-13-2/h6H,3-5H2,1-2H3
InChIKeyXDMKLGNZALFUOO-UHFFFAOYSA-N
XLogP2.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.72
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-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

Related Compounds

3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole
CID 103095587
3-methyl-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
CID 130670162
3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole
CID 103095583
3-(1-chloropropyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 103095530
3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 103095546
3-(1-chloropropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 103095388
3-(1-chloropropyl)-5-(1-phenylpropyl)-1,2,4-oxadiazole
CID 103095669
3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole
CID 103095683
3-(1-chloropropyl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 103095565
3-(1-chloropropyl)-5-(3-methyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole
CID 103095483
3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole
CID 106827745
1-[5-(3-methylbutyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325212

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole (CID 103095693) is 3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole is CCC(Cl)c1noc(CCSC)n1.
What is the InChIKey of 3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole?
The InChIKey is XDMKLGNZALFUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2OS/c1-3-6(9)8-10-7(12-11-8)4-5-13-2/h6H,3-5H2,1-2H3.
What are the key properties of 3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole?
3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole has a molecular weight of 220.72 g/mol, XLogP of 2.66, 5 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-methylsulfanylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).