5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole

C13H15ClN2OS — CID 65134538

IUPAC5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)SCc1noc(C(Cl)c2ccccc2)n1
InChIInChI=1S/C13H15ClN2OS/c1-9(2)18-8-11-15-13(17-16-11)12(14)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3
InChIKeyROPGSQIUEFQYQQ-UHFFFAOYSA-N
MW282.80 g/mol
LogP4.04
Rot. Bonds5

About 5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole

5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 65134538) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID65134538
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)SCc1noc(C(Cl)c2ccccc2)n1
InChIInChI=1S/C13H15ClN2OS/c1-9(2)18-8-11-15-13(17-16-11)12(14)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3
InChIKeyROPGSQIUEFQYQQ-UHFFFAOYSA-N
XLogP4.04
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 54.04
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-[(2-bromophenyl)methyl]-5-[chloro(phenyl)methyl]-1,2,4-oxadiazole
CID 62828779
5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145864
(1R)-2-methyl-1-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901635
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66095451
(2S)-2-amino-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915753
3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539896
1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 65133896
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66153347
phenyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65129508
3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539973
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65134331
N-ethyl-3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65133728

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 65134538) is 5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole is CC(C)SCc1noc(C(Cl)c2ccccc2)n1.
What is the InChIKey of 5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is ROPGSQIUEFQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-9(2)18-8-11-15-13(17-16-11)12(14)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3.
What are the key properties of 5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 282.80 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(phenyl)methyl]-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65134538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).