dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate

C11H14O4S — CID 5323608

IUPACdimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate
SMILESCOC(=O)C(C)(Cc1cccs1)C(=O)OC
InChIInChI=1S/C11H14O4S/c1-11(9(12)14-2,10(13)15-3)7-8-5-4-6-16-8/h4-6H,7H2,1-3H3
InChIKeyOEAUJDQJRCAPAA-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.64
Rot. Bonds4

About dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate

dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate (PubChem CID 5323608) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate
PubChem CID5323608
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Namedimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate
SMILESCOC(=O)C(C)(Cc1cccs1)C(=O)OC
InChIInChI=1S/C11H14O4S/c1-11(9(12)14-2,10(13)15-3)7-8-5-4-6-16-8/h4-6H,7H2,1-3H3
InChIKeyOEAUJDQJRCAPAA-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.64
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

2-(Thiophen-2-ylmethyl)propanedioic acid
CID 236591
4-(2-Thienyl)butanoic acid methyl ester
CID 140766
Methyl 3-(thiophen-2-yl)propanoate
CID 566367
Dimethyl 2-(thiophen-2-ylmethyl)malonate
CID 14425092
Ethyl 2-carboxy-3-(2-thienyl)propionate
CID 14952883
3-(4-Methylthiophen-2-yl)propanoic acid
CID 19938688
Ethyl 2-methyl-2-(thiophen-2-yl)propanoate
CID 21099804
2-Methyl-2-(5-methylthiophen-2-yl)propanoic acid
CID 23032468
Ethyl 3-oxo-4-(thiophen-2-yl)butanoate
CID 23033667
2-Methyl-3-(thiophen-2-yl)propanoic acid
CID 6484224
3-Oxo-2-(thiophene-2-carbonyl)butyric acid methyl ester
CID 2760274
Methyl 3,3-dimethyl-2-(thiophen-2-yl)butanoate
CID 155821711

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate?
The IUPAC name of dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate (CID 5323608) is dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate is COC(=O)C(C)(Cc1cccs1)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate?
The InChIKey is OEAUJDQJRCAPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-11(9(12)14-2,10(13)15-3)7-8-5-4-6-16-8/h4-6H,7H2,1-3H3.
What are the key properties of dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate?
dimethyl 2-methyl-2-(thiophen-2-ylmethyl)propanedioate has a molecular weight of 242.30 g/mol, XLogP of 1.64, 4 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-ylmethyl)propanedioate is sourced from PubChem (CID 5323608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).