5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole

C10H8Cl2N2OS — CID 66147011

IUPAC5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESClCc1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C10H8Cl2N2OS/c11-5-10-13-9(14-15-10)6-16-8-3-1-2-7(12)4-8/h1-4H,5-6H2
InChIKeyPJERUURXNMKEEZ-UHFFFAOYSA-N
MW275.16 g/mol
LogP3.75
Rot. Bonds4

About 5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole

5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 66147011) has the molecular formula C10H8Cl2N2OS and a molecular weight of 275.16 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID66147011
Molecular FormulaC10H8Cl2N2OS
Molecular Weight275.16 g/mol
Exact Mass273.97
IUPAC Name5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESClCc1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C10H8Cl2N2OS/c11-5-10-13-9(14-15-10)6-16-8-3-1-2-7(12)4-8/h1-4H,5-6H2
InChIKeyPJERUURXNMKEEZ-UHFFFAOYSA-N
XLogP3.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.75
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-(chloromethyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566316
3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66148676
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 66145752
1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 66147101
3-[(3-chlorophenyl)sulfanylmethyl]-N-ethyl-1,2,4-oxadiazol-5-amine
CID 66148538
2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 66148470
(1S)-1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899541
5-chloro-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-thiadiazole
CID 66146272
5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66110794
3-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66147724
3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 56686896
4,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]-5-fluoropyrimidine
CID 80550233

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 66147011) is 5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is ClCc1nc(CSc2cccc(Cl)c2)no1.
What is the InChIKey of 5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is PJERUURXNMKEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2OS/c11-5-10-13-9(14-15-10)6-16-8-3-1-2-7(12)4-8/h1-4H,5-6H2.
What are the key properties of 5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 275.16 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 66147011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).