2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole

C20H30N2OS — CID 54590696

IUPAC2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
SMILESCCCCCCCCCCCCSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H30N2OS/c1-2-3-4-5-6-7-8-9-10-14-17-24-20-22-21-19(23-20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyNKZBSAIIAWRNQC-UHFFFAOYSA-N
MW346.54 g/mol
LogP6.75
Rot. Bonds13

About 2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole

2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole (PubChem CID 54590696) has the molecular formula C20H30N2OS and a molecular weight of 346.54 g/mol. Its IUPAC name is 2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
PubChem CID54590696
Molecular FormulaC20H30N2OS
Molecular Weight346.54 g/mol
Exact Mass346.21
IUPAC Name2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
SMILESCCCCCCCCCCCCSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H30N2OS/c1-2-3-4-5-6-7-8-9-10-14-17-24-20-22-21-19(23-20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyNKZBSAIIAWRNQC-UHFFFAOYSA-N
XLogP6.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 56.75
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

hexyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 19205113
pentyl 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 2053876
bis[4-(5-nonylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] benzene-1,3-dicarboxylate
CID 101213549
2-(2-methylsulfonylethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 47096897
2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 139079587
bis[4-(5-hexylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] thiophene-2,5-dicarboxylate
CID 101213539
2-tert-butylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 166005373
[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
2-(2-methyl-6-phenyl-3-pyridinyl)-5-propylsulfanyl-1,3,4-oxadiazole
CID 171392055
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
CID 19811954
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole (CID 54590696) is 2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole is CCCCCCCCCCCCSc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole?
The InChIKey is NKZBSAIIAWRNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2OS/c1-2-3-4-5-6-7-8-9-10-14-17-24-20-22-21-19(23-20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3.
What are the key properties of 2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole?
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole has a molecular weight of 346.54 g/mol, XLogP of 6.75, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 54590696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).