4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol

C14H14N2O4S — CID 665986

IUPAC4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol
SMILESCOc1ccc(-c2nnc(SCC#CCO)o2)cc1OC
InChIInChI=1S/C14H14N2O4S/c1-18-11-6-5-10(9-12(11)19-2)13-15-16-14(20-13)21-8-4-3-7-17/h5-6,9,17H,7-8H2,1-2H3
InChIKeyDWANYJXONMZOGV-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.84
Rot. Bonds5

About 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol

4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol (PubChem CID 665986) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol
PubChem CID665986
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol
SMILESCOc1ccc(-c2nnc(SCC#CCO)o2)cc1OC
InChIInChI=1S/C14H14N2O4S/c1-18-11-6-5-10(9-12(11)19-2)13-15-16-14(20-13)21-8-4-3-7-17/h5-6,9,17H,7-8H2,1-2H3
InChIKeyDWANYJXONMZOGV-UHFFFAOYSA-N
XLogP1.84
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol?
The IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol (CID 665986) is 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol.
What is the SMILES notation for 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol?
The canonical SMILES for 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol is COc1ccc(-c2nnc(SCC#CCO)o2)cc1OC.
What is the InChIKey of 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol?
The InChIKey is DWANYJXONMZOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-18-11-6-5-10(9-12(11)19-2)13-15-16-14(20-13)21-8-4-3-7-17/h5-6,9,17H,7-8H2,1-2H3.
What are the key properties of 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol?
4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol has a molecular weight of 306.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-yn-1-ol is sourced from PubChem (CID 665986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).