5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole

C11H17ClN2OS2 — CID 115384942

IUPAC5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
SMILESCCC1SCCSC1c1noc(CCCCl)n1
InChIInChI=1S/C11H17ClN2OS2/c1-2-8-10(17-7-6-16-8)11-13-9(15-14-11)4-3-5-12/h8,10H,2-7H2,1H3
InChIKeyKIEVATPQWJBVEW-UHFFFAOYSA-N
MW292.86 g/mol
LogP3.54
Rot. Bonds5

About 5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole

5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole (PubChem CID 115384942) has the molecular formula C11H17ClN2OS2 and a molecular weight of 292.86 g/mol. Its IUPAC name is 5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
PubChem CID115384942
Molecular FormulaC11H17ClN2OS2
Molecular Weight292.86 g/mol
Exact Mass292.05
IUPAC Name5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
SMILESCCC1SCCSC1c1noc(CCCCl)n1
InChIInChI=1S/C11H17ClN2OS2/c1-2-8-10(17-7-6-16-8)11-13-9(15-14-11)4-3-5-12/h8,10H,2-7H2,1H3
InChIKeyKIEVATPQWJBVEW-UHFFFAOYSA-N
XLogP3.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.86
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-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

N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 113299158
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115389117
1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 115385220
3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 115385343
[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385389
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 115385248
N-ethyl-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 115389103
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 115385316
(1R)-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565505
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 115385296

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole (CID 115384942) is 5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole is CCC1SCCSC1c1noc(CCCCl)n1.
What is the InChIKey of 5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The InChIKey is KIEVATPQWJBVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS2/c1-2-8-10(17-7-6-16-8)11-13-9(15-14-11)4-3-5-12/h8,10H,2-7H2,1H3.
What are the key properties of 5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole has a molecular weight of 292.86 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 115384942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).