3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one

C11H16O2S — CID 62034187

IUPAC3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one
SMILESCC(C)(C)C(=O)COCc1cccs1
InChIInChI=1S/C11H16O2S/c1-11(2,3)10(12)8-13-7-9-5-4-6-14-9/h4-6H,7-8H2,1-3H3
InChIKeyKTRGKOGTCROCEJ-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.88
Rot. Bonds4

About 3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one

3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one (PubChem CID 62034187) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one
PubChem CID62034187
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one
SMILESCC(C)(C)C(=O)COCc1cccs1
InChIInChI=1S/C11H16O2S/c1-11(2,3)10(12)8-13-7-9-5-4-6-14-9/h4-6H,7-8H2,1-3H3
InChIKeyKTRGKOGTCROCEJ-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(thiophen-2-ylmethoxy)acetate
CID 60730801
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CID 64701985
5-(thiophen-2-ylmethoxy)pentan-2-one
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3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
6-(thiophen-2-ylmethoxy)hexan-2-one
CID 62033101
1-(3-fluorophenyl)-2-(thiophen-2-ylmethoxy)ethanone
CID 62034554
6-(thiophen-2-ylmethoxy)hexan-3-one
CID 106802084
2-ethyl-2-(thiophen-2-ylmethoxy)butanoic acid
CID 114995683
3-(thiophen-2-ylmethoxymethyl)pentan-3-amine
CID 64571428
2-(methoxymethyl)thiophene
CID 10240820
ethyl-oxo-(thiophen-2-ylmethoxy)phosphanium
CID 174318341

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one (CID 62034187) is 3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one is CC(C)(C)C(=O)COCc1cccs1.
What is the InChIKey of 3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one?
The InChIKey is KTRGKOGTCROCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-11(2,3)10(12)8-13-7-9-5-4-6-14-9/h4-6H,7-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one?
3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one has a molecular weight of 212.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(thiophen-2-ylmethoxy)butan-2-one is sourced from PubChem (CID 62034187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).