2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole

C12H12N2OS — CID 84603555

IUPAC2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
SMILESC=CCSc1nnc(-c2ccccc2C)o1
InChIInChI=1S/C12H12N2OS/c1-3-8-16-12-14-13-11(15-12)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3
InChIKeyRIMDEQXJXVVTPJ-UHFFFAOYSA-N
MW232.31 g/mol
LogP3.32
Rot. Bonds4

About 2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole

2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole (PubChem CID 84603555) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
PubChem CID84603555
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
SMILESC=CCSc1nnc(-c2ccccc2C)o1
InChIInChI=1S/C12H12N2OS/c1-3-8-16-12-14-13-11(15-12)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3
InChIKeyRIMDEQXJXVVTPJ-UHFFFAOYSA-N
XLogP3.32
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 19060529
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 110879369
2-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 112777777
2-[(2-methoxyphenyl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 7683141
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7418345
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 7417948
N-methyl-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 7683159
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 84603599
2-[4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 17466350
N-[(2R)-3-methylbutan-2-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7417875
butyl 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 84603542
1-(3,4-dihydroxyphenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7417980

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole (CID 84603555) is 2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole is C=CCSc1nnc(-c2ccccc2C)o1.
What is the InChIKey of 2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
The InChIKey is RIMDEQXJXVVTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-3-8-16-12-14-13-11(15-12)10-7-5-4-6-9(10)2/h3-7H,1,8H2,2H3.
What are the key properties of 2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole has a molecular weight of 232.31 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-5-prop-2-enylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 84603555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).