methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate

C11H16O2S — CID 155821711

IUPACmethyl 3,3-dimethyl-2-thiophen-2-ylbutanoate
SMILESCOC(=O)C(c1cccs1)C(C)(C)C
InChIInChI=1S/C11H16O2S/c1-11(2,3)9(10(12)13-4)8-6-5-7-14-8/h5-7,9H,1-4H3
InChIKeyWNWPGKKBUZELTB-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.05
Rot. Bonds2

About methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate

methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate (PubChem CID 155821711) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-thiophen-2-ylbutanoate
PubChem CID155821711
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Namemethyl 3,3-dimethyl-2-thiophen-2-ylbutanoate
SMILESCOC(=O)C(c1cccs1)C(C)(C)C
InChIInChI=1S/C11H16O2S/c1-11(2,3)9(10(12)13-4)8-6-5-7-14-8/h5-7,9H,1-4H3
InChIKeyWNWPGKKBUZELTB-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Idph 8261
CID 130978
Ethyl 2-thienylacetate
CID 93657
1-(Thiophen-2-yl)cyclohexane-1-carboxylic acid
CID 820724
1-(Thiophen-2-yl)cyclopentane-1-carboxylic acid
CID 23294886
Methyl thiophen-2-acetate
CID 88055
alpha-Methyl-2-thiopheneacetic acid
CID 3016922
Ethyl 2-(5-methylthiophen-3-yl)acetate
CID 64985223
Dimethyl 2-(thiophen-2-ylmethyl)malonate
CID 14425092
1-(Thiophen-2-yl)cyclopropane-1-carboxylic acid
CID 18975706
2-Methyl-2-(thiophen-2-yl)propanoic acid
CID 19084934
Ethyl 2-methyl-2-(thiophen-2-yl)propanoate
CID 21099804
2-Methyl-2-(5-methylthiophen-2-yl)propanoic acid
CID 23032468

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate?
The IUPAC name of methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate (CID 155821711) is methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate?
The canonical SMILES for methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate is COC(=O)C(c1cccs1)C(C)(C)C.
What is the InChIKey of methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate?
The InChIKey is WNWPGKKBUZELTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-11(2,3)9(10(12)13-4)8-6-5-7-14-8/h5-7,9H,1-4H3.
What are the key properties of methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate?
methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate has a molecular weight of 212.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-thiophen-2-ylbutanoate is sourced from PubChem (CID 155821711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).