2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole

C18H24N2OS — CID 71406063

IUPAC2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole
SMILESC=Cc1ccc(CSc2nnc(CCCCCCC)o2)cc1
InChIInChI=1S/C18H24N2OS/c1-3-5-6-7-8-9-17-19-20-18(21-17)22-14-16-12-10-15(4-2)11-13-16/h4,10-13H,2-3,5-9,14H2,1H3
InChIKeyFFVZLJABWPFECH-UHFFFAOYSA-N
MW316.47 g/mol
LogP5.52
Rot. Bonds10

About 2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole

2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole (PubChem CID 71406063) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole
PubChem CID71406063
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole
SMILESC=Cc1ccc(CSc2nnc(CCCCCCC)o2)cc1
InChIInChI=1S/C18H24N2OS/c1-3-5-6-7-8-9-17-19-20-18(21-17)22-14-16-12-10-15(4-2)11-13-16/h4,10-13H,2-3,5-9,14H2,1H3
InChIKeyFFVZLJABWPFECH-UHFFFAOYSA-N
XLogP5.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
1-ethenyl-4-hexylbenzene
CID 21225742
3-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 9170743
4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride
CID 44660989
[4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol
CID 139225506
2-[(4-ethenylphenyl)methylsulfanyl]-5-[(4-ethylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 70643926
[4-[[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005470
2-benzylsulfanyl-5-ethyl-1,3,4-oxadiazole
CID 8708192
2-chloro-5-heptyl-1,3,4-oxadiazole
CID 114770895
2-[3-(4-ethenylphenyl)phenyl]-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522269
1-ethenyl-4-hexylbenzene;1-ethenyl-4-(methoxymethyl)benzene
CID 157182704
2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92658731

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole (CID 71406063) is 2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole is C=Cc1ccc(CSc2nnc(CCCCCCC)o2)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole?
The InChIKey is FFVZLJABWPFECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-3-5-6-7-8-9-17-19-20-18(21-17)22-14-16-12-10-15(4-2)11-13-16/h4,10-13H,2-3,5-9,14H2,1H3.
What are the key properties of 2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole?
2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole has a molecular weight of 316.47 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole is sourced from PubChem (CID 71406063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).