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

C13H15ClN2OS — CID 66063970

IUPAC5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(SCc2noc(CCCCl)n2)cc1
InChIInChI=1S/C13H15ClN2OS/c1-10-4-6-11(7-5-10)18-9-12-15-13(17-16-12)3-2-8-14/h4-7H,2-3,8-9H2,1H3
InChIKeyKSFVEMLJGNVGMH-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.84
Rot. Bonds6

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

5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 66063970) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID66063970
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccc(SCc2noc(CCCCl)n2)cc1
InChIInChI=1S/C13H15ClN2OS/c1-10-4-6-11(7-5-10)18-9-12-15-13(17-16-12)3-2-8-14/h4-7H,2-3,8-9H2,1H3
InChIKeyKSFVEMLJGNVGMH-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'}

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Related Compounds

4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79192141
5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66110794
1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66063975
3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525746
5-(chloromethyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566316
5-(3-chloropropyl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134539
N-ethyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66066337
6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 66039208
2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 66066618
3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
CID 66072592
3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
5-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845642

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 66063970) is 5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is Cc1ccc(SCc2noc(CCCCl)n2)cc1.
What is the InChIKey of 5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is KSFVEMLJGNVGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-10-4-6-11(7-5-10)18-9-12-15-13(17-16-12)3-2-8-14/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(3-chloropropyl)-3-[(4-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-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 66063970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).