4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one

C9H13NO2S — CID 58514717

IUPAC4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCOCCCC(=O)c1ncc(C)s1
InChIInChI=1S/C9H13NO2S/c1-7-6-10-9(13-7)8(11)4-3-5-12-2/h6H,3-5H2,1-2H3
InChIKeyWLNSGAAJQKDMPR-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.06
Rot. Bonds5

About 4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one

4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 58514717) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID58514717
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCOCCCC(=O)c1ncc(C)s1
InChIInChI=1S/C9H13NO2S/c1-7-6-10-9(13-7)8(11)4-3-5-12-2/h6H,3-5H2,1-2H3
InChIKeyWLNSGAAJQKDMPR-UHFFFAOYSA-N
XLogP2.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of 4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one (CID 58514717) is 4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for 4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for 4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one is COCCCC(=O)c1ncc(C)s1.
What is the InChIKey of 4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is WLNSGAAJQKDMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7-6-10-9(13-7)8(11)4-3-5-12-2/h6H,3-5H2,1-2H3.
What are the key properties of 4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one?
4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 199.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(5-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 58514717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).