2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole

C14H16N2O3S — CID 697197

IUPAC2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1
InChIInChI=1S/C14H16N2O3S/c1-2-5-11(6-3-1)13-15-16-14(19-13)20-10-7-12-17-8-4-9-18-12/h1-3,5-6,12H,4,7-10H2
InChIKeyOFHWAPIIXDHHLK-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.98
Rot. Bonds5

About 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole

2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 697197) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID697197
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1
InChIInChI=1S/C14H16N2O3S/c1-2-5-11(6-3-1)13-15-16-14(19-13)20-10-7-12-17-8-4-9-18-12/h1-3,5-6,12H,4,7-10H2
InChIKeyOFHWAPIIXDHHLK-UHFFFAOYSA-N
XLogP2.98
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 351190
2-Phenyl-5-(phenylthio)-1,3,4-oxadiazole
CID 15323569
Butyl 2-{[5-(4-methylphenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}acetate
CID 3124448
2-(5-Phenyl-[1,3,4]oxadiazol-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 865292
2-[(2-Fluorobenzyl)thio]-5-phenyl-1,3,4-oxadiazole
CID 783687
2-Benzylsulfanyl-5-m-tolyl-[1,3,4]oxadiazole
CID 856217
3-{[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoic acid
CID 861628
2-(Benzylthio)-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 889945
4-Fluorobenzoic acid 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)thio]but-2-ynyl ester
CID 1871033
3-{[5-(3-Methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoic acid
CID 6473530
4-Fluorobenzoic acid 4-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
CID 44460134
4-Fluorobenzoic acid 4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
CID 44460137

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole (CID 697197) is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole is c1ccc(-c2nnc(SCCC3OCCCO3)o2)cc1.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is OFHWAPIIXDHHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-5-11(6-3-1)13-15-16-14(19-13)20-10-7-12-17-8-4-9-18-12/h1-3,5-6,12H,4,7-10H2.
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 292.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 697197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).