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

C9H13NOS — CID 130986255

IUPAC2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one
SMILESCCC(C)(C)C(=O)c1ccns1
InChIInChI=1S/C9H13NOS/c1-4-9(2,3)8(11)7-5-6-10-12-7/h5-6H,4H2,1-3H3
InChIKeyRPTPLVNCUUKDEE-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.76
Rot. Bonds3

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

2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one (PubChem CID 130986255) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one
PubChem CID130986255
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one
SMILESCCC(C)(C)C(=O)c1ccns1
InChIInChI=1S/C9H13NOS/c1-4-9(2,3)8(11)7-5-6-10-12-7/h5-6H,4H2,1-3H3
InChIKeyRPTPLVNCUUKDEE-UHFFFAOYSA-N
XLogP2.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.76
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-(1,2-thiazol-5-yl)butan-1-one?
The IUPAC name of 2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one (CID 130986255) is 2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one is CCC(C)(C)C(=O)c1ccns1.
What is the InChIKey of 2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one?
The InChIKey is RPTPLVNCUUKDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-4-9(2,3)8(11)7-5-6-10-12-7/h5-6H,4H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one?
2,2-dimethyl-1-(1,2-thiazol-5-yl)butan-1-one has a molecular weight of 183.28 g/mol, XLogP of 2.76, 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-(1,2-thiazol-5-yl)butan-1-one is sourced from PubChem (CID 130986255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).