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

C10H15NOS — CID 130604778

IUPAC2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one
SMILESCCC(C)(C)C(=O)c1cc(C)ns1
InChIInChI=1S/C10H15NOS/c1-5-10(3,4)9(12)8-6-7(2)11-13-8/h6H,5H2,1-4H3
InChIKeyVFMWTBCYOXUCQC-UHFFFAOYSA-N
MW197.30 g/mol
LogP3.07
Rot. Bonds3

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

2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one (PubChem CID 130604778) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one
PubChem CID130604778
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one
SMILESCCC(C)(C)C(=O)c1cc(C)ns1
InChIInChI=1S/C10H15NOS/c1-5-10(3,4)9(12)8-6-7(2)11-13-8/h6H,5H2,1-4H3
InChIKeyVFMWTBCYOXUCQC-UHFFFAOYSA-N
XLogP3.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one?
The IUPAC name of 2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one (CID 130604778) is 2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one is CCC(C)(C)C(=O)c1cc(C)ns1.
What is the InChIKey of 2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one?
The InChIKey is VFMWTBCYOXUCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-5-10(3,4)9(12)8-6-7(2)11-13-8/h6H,5H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one?
2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one has a molecular weight of 197.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-methyl-1,2-thiazol-5-yl)butan-1-one is sourced from PubChem (CID 130604778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).