2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid

C9H8O4S — CID 134811466

IUPAC2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC1c1cccs1
InChIInChI=1S/C9H8O4S/c10-7(11)9(8(12)13)4-5(9)6-2-1-3-14-6/h1-3,5H,4H2,(H,10,11)(H,12,13)
InChIKeyIGTFWXOQSAKAAM-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.39
Rot. Bonds3

About 2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid

2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid (PubChem CID 134811466) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid
PubChem CID134811466
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC1c1cccs1
InChIInChI=1S/C9H8O4S/c10-7(11)9(8(12)13)4-5(9)6-2-1-3-14-6/h1-3,5H,4H2,(H,10,11)(H,12,13)
InChIKeyIGTFWXOQSAKAAM-UHFFFAOYSA-N
XLogP1.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluorocyclopropyl)thiophene
CID 166607376
2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid
CID 123672356
2-thiophen-2-ylcyclohexane-1-carboxylic acid
CID 79014995
trans-(1S,2S)-2-methyl-2-thiophen-2-ylcyclopropane-1-carboxylic acid
CID 94252878
3-methyl-1-(1-thiophen-2-ylethyl)azetidine-3-carboxylic acid
CID 131000852
2-thiophen-2-ylcyclopentane-1-carboxylic acid
CID 81008433
dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
1-(thiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 116920934
(3S,4R)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 96621498
5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 55271321
4-hydroxy-1-thiophen-2-ylcyclohexane-1-carboxylic acid
CID 83709599
(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034968

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid?
The IUPAC name of 2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid (CID 134811466) is 2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid.
What is the SMILES notation for 2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid?
The canonical SMILES for 2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CC1c1cccs1.
What is the InChIKey of 2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid?
The InChIKey is IGTFWXOQSAKAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c10-7(11)9(8(12)13)4-5(9)6-2-1-3-14-6/h1-3,5H,4H2,(H,10,11)(H,12,13).
What are the key properties of 2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid?
2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid has a molecular weight of 212.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid is sourced from PubChem (CID 134811466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).