2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde

C9H13NO2S — CID 116773975

IUPAC2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCC(C)(OC)c1ncc(C=O)s1
InChIInChI=1S/C9H13NO2S/c1-4-9(2,12-3)8-10-5-7(6-11)13-8/h5-6H,4H2,1-3H3
InChIKeyFQQIXPRZDUCPDN-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.23
Rot. Bonds4

About 2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde

2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 116773975) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID116773975
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCC(C)(OC)c1ncc(C=O)s1
InChIInChI=1S/C9H13NO2S/c1-4-9(2,12-3)8-10-5-7(6-11)13-8/h5-6H,4H2,1-3H3
InChIKeyFQQIXPRZDUCPDN-UHFFFAOYSA-N
XLogP2.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde (CID 116773975) is 2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde is CCC(C)(OC)c1ncc(C=O)s1.
What is the InChIKey of 2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is FQQIXPRZDUCPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-4-9(2,12-3)8-10-5-7(6-11)13-8/h5-6H,4H2,1-3H3.
What are the key properties of 2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde?
2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 199.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxybutan-2-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 116773975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).