5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole

C9H15ClN2OS — CID 65134539

IUPAC5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)SCc1noc(CCCCl)n1
InChIInChI=1S/C9H15ClN2OS/c1-7(2)14-6-8-11-9(13-12-8)4-3-5-10/h7H,3-6H2,1-2H3
InChIKeyVNLTZWHLVFAQKV-UHFFFAOYSA-N
MW234.75 g/mol
LogP2.88
Rot. Bonds6

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

5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 65134539) has the molecular formula C9H15ClN2OS and a molecular weight of 234.75 g/mol. Its IUPAC name is 5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID65134539
Molecular FormulaC9H15ClN2OS
Molecular Weight234.75 g/mol
Exact Mass234.06
IUPAC Name5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)SCc1noc(CCCCl)n1
InChIInChI=1S/C9H15ClN2OS/c1-7(2)14-6-8-11-9(13-12-8)4-3-5-10/h7H,3-6H2,1-2H3
InChIKeyVNLTZWHLVFAQKV-UHFFFAOYSA-N
XLogP2.88
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.75
LogP ≤ 52.88
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

5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66063970
4-methyl-3-[2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]pentan-1-amine
CID 65134138
5-(3-chloropropyl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 61412908
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65134331
5-(3-chloropropyl)-3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazole
CID 65141260
1,1-difluoro-3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 65133379
5-(2-piperidin-4-ylethyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134669
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 65137052
5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66110794
2-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072858
1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 65133896
2-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483458

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 65134539) is 5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole is CC(C)SCc1noc(CCCCl)n1.
What is the InChIKey of 5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is VNLTZWHLVFAQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2OS/c1-7(2)14-6-8-11-9(13-12-8)4-3-5-10/h7H,3-6H2,1-2H3.
What are the key properties of 5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 234.75 g/mol, XLogP of 2.88, 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-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65134539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).