2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one

C11H16O2S — CID 103456225

IUPAC2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one
SMILESCc1ccsc1C(=O)C(O)C(C)(C)C
InChIInChI=1S/C11H16O2S/c1-7-5-6-14-9(7)8(12)10(13)11(2,3)4/h5-6,10,13H,1-4H3
InChIKeyPISNLVFESIYMLP-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.65
Rot. Bonds2

About 2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one

2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one (PubChem CID 103456225) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one
PubChem CID103456225
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one
SMILESCc1ccsc1C(=O)C(O)C(C)(C)C
InChIInChI=1S/C11H16O2S/c1-7-5-6-14-9(7)8(12)10(13)11(2,3)4/h5-6,10,13H,1-4H3
InChIKeyPISNLVFESIYMLP-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923381
2-ethoxy-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116708890
2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923143
ethane;3-methylthiophene-2-carboxylic acid
CID 142138544
1-(3-methylthiophen-2-yl)ethanone;tetrachloromethane
CID 91068809
3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 63492543
2-(3-methylthiophen-2-yl)-2-oxoacetamide
CID 116924521
2-(diethylamino)-2-methyl-1-(3-methylthiophen-2-yl)propan-1-one
CID 79992059
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methylthiophene-2-carboxamide
CID 103895410
6-amino-2-methyl-1-(3-methylthiophen-2-yl)heptan-1-one
CID 116574175
1-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 83957669

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one?
The IUPAC name of 2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one (CID 103456225) is 2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one.
What is the SMILES notation for 2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one?
The canonical SMILES for 2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one is Cc1ccsc1C(=O)C(O)C(C)(C)C.
What is the InChIKey of 2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one?
The InChIKey is PISNLVFESIYMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-7-5-6-14-9(7)8(12)10(13)11(2,3)4/h5-6,10,13H,1-4H3.
What are the key properties of 2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one?
2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one has a molecular weight of 212.31 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one is sourced from PubChem (CID 103456225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).