dimethyl 2-methyl-2-thiophen-2-ylpropanedioate

C10H12O4S — CID 54228734

IUPACdimethyl 2-methyl-2-thiophen-2-ylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)c1cccs1
InChIInChI=1S/C10H12O4S/c1-10(8(11)13-2,9(12)14-3)7-5-4-6-15-7/h4-6H,1-3H3
InChIKeyQHRRWTAOXRURSJ-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.35
Rot. Bonds3

About dimethyl 2-methyl-2-thiophen-2-ylpropanedioate

dimethyl 2-methyl-2-thiophen-2-ylpropanedioate (PubChem CID 54228734) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is dimethyl 2-methyl-2-thiophen-2-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-thiophen-2-ylpropanedioate
PubChem CID54228734
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Namedimethyl 2-methyl-2-thiophen-2-ylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)c1cccs1
InChIInChI=1S/C10H12O4S/c1-10(8(11)13-2,9(12)14-3)7-5-4-6-15-7/h4-6H,1-3H3
InChIKeyQHRRWTAOXRURSJ-UHFFFAOYSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl thiophen-2-acetate
CID 88055
Ethyl 2-thienylacetate
CID 93657
alpha-Methyl-2-thiopheneacetic acid
CID 3016922
Ethyl 2-carboxy-3-(2-thienyl)propionate
CID 14952883
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-3-yl)propanoic acid
CID 65099372
2-Methyl-2-(4-methylthiophen-2-yl)propanoic acid
CID 66602371
Methyl 2-(thiophen-2-yl)propanoate
CID 12819459

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-thiophen-2-ylpropanedioate?
The IUPAC name of dimethyl 2-methyl-2-thiophen-2-ylpropanedioate (CID 54228734) is dimethyl 2-methyl-2-thiophen-2-ylpropanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-thiophen-2-ylpropanedioate?
The canonical SMILES for dimethyl 2-methyl-2-thiophen-2-ylpropanedioate is COC(=O)C(C)(C(=O)OC)c1cccs1.
What is the InChIKey of dimethyl 2-methyl-2-thiophen-2-ylpropanedioate?
The InChIKey is QHRRWTAOXRURSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-10(8(11)13-2,9(12)14-3)7-5-4-6-15-7/h4-6H,1-3H3.
What are the key properties of dimethyl 2-methyl-2-thiophen-2-ylpropanedioate?
dimethyl 2-methyl-2-thiophen-2-ylpropanedioate has a molecular weight of 228.27 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-thiophen-2-ylpropanedioate is sourced from PubChem (CID 54228734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).