1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one

C12H19NO2S — CID 116746634

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one
SMILESCCC(C)(OC)C(=O)Cc1nc(C)c(C)s1
InChIInChI=1S/C12H19NO2S/c1-6-12(4,15-5)10(14)7-11-13-8(2)9(3)16-11/h6-7H2,1-5H3
InChIKeyPWCYVJGEJLETCJ-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.69
Rot. Bonds5

About 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one

1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one (PubChem CID 116746634) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one
PubChem CID116746634
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one
SMILESCCC(C)(OC)C(=O)Cc1nc(C)c(C)s1
InChIInChI=1S/C12H19NO2S/c1-6-12(4,15-5)10(14)7-11-13-8(2)9(3)16-11/h6-7H2,1-5H3
InChIKeyPWCYVJGEJLETCJ-UHFFFAOYSA-N
XLogP2.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one (CID 116746634) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one is CCC(C)(OC)C(=O)Cc1nc(C)c(C)s1.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one?
The InChIKey is PWCYVJGEJLETCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-6-12(4,15-5)10(14)7-11-13-8(2)9(3)16-11/h6-7H2,1-5H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one has a molecular weight of 241.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methoxy-3-methylpentan-2-one is sourced from PubChem (CID 116746634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).