5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole

C8H13ClN2OS — CID 65137998

IUPAC5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)CSCc1noc(CCl)n1
InChIInChI=1S/C8H13ClN2OS/c1-6(2)4-13-5-7-10-8(3-9)12-11-7/h6H,3-5H2,1-2H3
InChIKeyIDTVGEBEAYOFIQ-UHFFFAOYSA-N
MW220.72 g/mol
LogP2.70
Rot. Bonds5

About 5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole

5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 65137998) has the molecular formula C8H13ClN2OS and a molecular weight of 220.72 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID65137998
Molecular FormulaC8H13ClN2OS
Molecular Weight220.72 g/mol
Exact Mass220.04
IUPAC Name5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)CSCc1noc(CCl)n1
InChIInChI=1S/C8H13ClN2OS/c1-6(2)4-13-5-7-10-8(3-9)12-11-7/h6H,3-5H2,1-2H3
InChIKeyIDTVGEBEAYOFIQ-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-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-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65138108
N-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65137895
5-tert-butyl-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 78850842
2,3-dimethyl-2-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 65138451
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 65137037
3,3-dimethyl-1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 65136985
5-(chloromethyl)-3-ethyl-1,2,4-oxadiazole
CID 161311247
2-amino-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 65138167
2-[1-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentyl]acetic acid
CID 65137858
1,1,1-trifluoro-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79798413
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanol
CID 43502586
1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butan-2-amine
CID 66229905

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole (CID 65137998) is 5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole is CC(C)CSCc1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is IDTVGEBEAYOFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2OS/c1-6(2)4-13-5-7-10-8(3-9)12-11-7/h6H,3-5H2,1-2H3.
What are the key properties of 5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 220.72 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65137998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).