3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol

C14H14N2O3S — CID 62253112

IUPAC3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol
SMILESCc1nnc(SCCOc2ccc(C#CCO)cc2)o1
InChIInChI=1S/C14H14N2O3S/c1-11-15-16-14(19-11)20-10-9-18-13-6-4-12(5-7-13)3-2-8-17/h4-7,17H,8-10H2,1H3
InChIKeyQPWSYKPAUKTWCG-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.89
Rot. Bonds5

About 3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol

3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol (PubChem CID 62253112) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol
PubChem CID62253112
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol
SMILESCc1nnc(SCCOc2ccc(C#CCO)cc2)o1
InChIInChI=1S/C14H14N2O3S/c1-11-15-16-14(19-11)20-10-9-18-13-6-4-12(5-7-13)3-2-8-17/h4-7,17H,8-10H2,1H3
InChIKeyQPWSYKPAUKTWCG-UHFFFAOYSA-N
XLogP1.89
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]but-3-yn-1-ol
CID 62255450
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 62253113
3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
CID 107754504
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2-(2-ethoxyethylsulfanyl)-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 60561546
3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139
3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
CID 63115354
2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 4823254
3-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 54970283
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexan-1-ol
CID 103867892
3-[4-(ethoxymethoxy)phenyl]prop-2-yn-1-ol
CID 65369709

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol (CID 62253112) is 3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol is Cc1nnc(SCCOc2ccc(C#CCO)cc2)o1.
What is the InChIKey of 3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is QPWSYKPAUKTWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-11-15-16-14(19-11)20-10-9-18-13-6-4-12(5-7-13)3-2-8-17/h4-7,17H,8-10H2,1H3.
What are the key properties of 3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol?
3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 290.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 62253112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).