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

C9H13NOS — CID 164705767

IUPAC2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one
SMILESCc1cc(C(=O)C(C)(C)C)ns1
InChIInChI=1S/C9H13NOS/c1-6-5-7(10-12-6)8(11)9(2,3)4/h5H,1-4H3
InChIKeyQELJKDKOQUONNG-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.68
Rot. Bonds1

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

2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one (PubChem CID 164705767) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one
PubChem CID164705767
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one
SMILESCc1cc(C(=O)C(C)(C)C)ns1
InChIInChI=1S/C9H13NOS/c1-6-5-7(10-12-6)8(11)9(2,3)4/h5H,1-4H3
InChIKeyQELJKDKOQUONNG-UHFFFAOYSA-N
XLogP2.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.68
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-(5-methyl-1,2-thiazol-3-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one (CID 164705767) is 2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one is Cc1cc(C(=O)C(C)(C)C)ns1.
What is the InChIKey of 2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one?
The InChIKey is QELJKDKOQUONNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-6-5-7(10-12-6)8(11)9(2,3)4/h5H,1-4H3.
What are the key properties of 2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one?
2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one has a molecular weight of 183.28 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(5-methyl-1,2-thiazol-3-yl)propan-1-one is sourced from PubChem (CID 164705767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).