2,2-dimethyl-1-thiophen-2-ylpropan-1-one

C9H12OS — CID 2776976

IUPAC2,2-dimethyl-1-thiophen-2-ylpropan-1-one
SMILESCC(C)(C)C(=O)c1cccs1
InChIInChI=1S/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3
InChIKeyPMUOKYKJIKZPIR-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.98
Rot. Bonds1

About 2,2-dimethyl-1-thiophen-2-ylpropan-1-one

2,2-dimethyl-1-thiophen-2-ylpropan-1-one (PubChem CID 2776976) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2,2-dimethyl-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-thiophen-2-ylpropan-1-one
PubChem CID2776976
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2,2-dimethyl-1-thiophen-2-ylpropan-1-one
SMILESCC(C)(C)C(=O)c1cccs1
InChIInChI=1S/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3
InChIKeyPMUOKYKJIKZPIR-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 2,2-dimethyl-1-thiophen-2-ylpropan-1-one (CID 2776976) is 2,2-dimethyl-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 2,2-dimethyl-1-thiophen-2-ylpropan-1-one is CC(C)(C)C(=O)c1cccs1.
What is the InChIKey of 2,2-dimethyl-1-thiophen-2-ylpropan-1-one?
The InChIKey is PMUOKYKJIKZPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3.
What are the key properties of 2,2-dimethyl-1-thiophen-2-ylpropan-1-one?
2,2-dimethyl-1-thiophen-2-ylpropan-1-one has a molecular weight of 168.26 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 2776976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).