1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol

C9H13NO2S — CID 130870120

IUPAC1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol
SMILESCOc1cc(C(O)C=C(C)C)sn1
InChIInChI=1S/C9H13NO2S/c1-6(2)4-7(11)8-5-9(12-3)10-13-8/h4-5,7,11H,1-3H3
InChIKeyXIJQTAJNOSLUJU-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.15
Rot. Bonds3

About 1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol

1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol (PubChem CID 130870120) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol.

Molecular Properties

Compound Name1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol
PubChem CID130870120
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol
SMILESCOc1cc(C(O)C=C(C)C)sn1
InChIInChI=1S/C9H13NO2S/c1-6(2)4-7(11)8-5-9(12-3)10-13-8/h4-5,7,11H,1-3H3
InChIKeyXIJQTAJNOSLUJU-UHFFFAOYSA-N
XLogP2.15
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol?
The IUPAC name of 1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol (CID 130870120) is 1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol.
What is the SMILES notation for 1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol?
The canonical SMILES for 1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol is COc1cc(C(O)C=C(C)C)sn1.
What is the InChIKey of 1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol?
The InChIKey is XIJQTAJNOSLUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6(2)4-7(11)8-5-9(12-3)10-13-8/h4-5,7,11H,1-3H3.
What are the key properties of 1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol?
1-(3-methoxy-1,2-thiazol-5-yl)-3-methylbut-2-en-1-ol has a molecular weight of 199.27 g/mol, XLogP of 2.15, 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)-3-methylbut-2-en-1-ol is sourced from PubChem (CID 130870120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).