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

C10H9ClN2OS — CID 56686896

IUPAC3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESClCc1noc(CSc2ccccc2)n1
InChIInChI=1S/C10H9ClN2OS/c11-6-9-12-10(14-13-9)7-15-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMNHLUPJCWVWGCM-UHFFFAOYSA-N
MW240.72 g/mol
LogP3.10
Rot. Bonds4

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

3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 56686896) has the molecular formula C10H9ClN2OS and a molecular weight of 240.72 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID56686896
Molecular FormulaC10H9ClN2OS
Molecular Weight240.72 g/mol
Exact Mass240.01
IUPAC Name3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESClCc1noc(CSc2ccccc2)n1
InChIInChI=1S/C10H9ClN2OS/c11-6-9-12-10(14-13-9)7-15-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyMNHLUPJCWVWGCM-UHFFFAOYSA-N
XLogP3.10
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 53.10
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

3-(chloromethyl)-5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 56686859
[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660365
N-[[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 79205518
5-(chloromethyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566316
3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
5-(chloromethyl)-3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66147011
3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345616
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
5-(azetidin-3-ylmethyl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 65142038
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 895252
N-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276959

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole (CID 56686896) is 3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole is ClCc1noc(CSc2ccccc2)n1.
What is the InChIKey of 3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is MNHLUPJCWVWGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2OS/c11-6-9-12-10(14-13-9)7-15-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 240.72 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 56686896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).