1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol

C8H9NO2S — CID 131036535

IUPAC1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol
SMILESC#CCC(O)c1cc(OC)ns1
InChIInChI=1S/C8H9NO2S/c1-3-4-6(10)7-5-8(11-2)9-12-7/h1,5-6,10H,4H2,2H3
InChIKeyKNUQKENNSGPIHG-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.21
Rot. Bonds3

About 1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol

1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol (PubChem CID 131036535) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol
PubChem CID131036535
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol
SMILESC#CCC(O)c1cc(OC)ns1
InChIInChI=1S/C8H9NO2S/c1-3-4-6(10)7-5-8(11-2)9-12-7/h1,5-6,10H,4H2,2H3
InChIKeyKNUQKENNSGPIHG-UHFFFAOYSA-N
XLogP1.21
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol?
The IUPAC name of 1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol (CID 131036535) is 1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol.
What is the SMILES notation for 1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol?
The canonical SMILES for 1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol is C#CCC(O)c1cc(OC)ns1.
What is the InChIKey of 1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol?
The InChIKey is KNUQKENNSGPIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-3-4-6(10)7-5-8(11-2)9-12-7/h1,5-6,10H,4H2,2H3.
What are the key properties of 1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol?
1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol has a molecular weight of 183.23 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-1,2-thiazol-5-yl)but-3-yn-1-ol is sourced from PubChem (CID 131036535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).