2-thiophen-2-ylbutanedioic acid

C8H8O4S — CID 6612431

IUPAC2-thiophen-2-ylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)c1cccs1
InChIInChI=1S/C8H8O4S/c9-7(10)4-5(8(11)12)6-2-1-3-13-6/h1-3,5H,4H2,(H,9,10)(H,11,12)
InChIKeyVYDKFRVOLSJYBG-UHFFFAOYSA-N
MW200.22 g/mol
LogP1.39
Rot. Bonds4

About 2-thiophen-2-ylbutanedioic acid

2-thiophen-2-ylbutanedioic acid (PubChem CID 6612431) has the molecular formula C8H8O4S and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-thiophen-2-ylbutanedioic acid.

Molecular Properties

Compound Name2-thiophen-2-ylbutanedioic acid
PubChem CID6612431
Molecular FormulaC8H8O4S
Molecular Weight200.22 g/mol
Exact Mass200.01
IUPAC Name2-thiophen-2-ylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)c1cccs1
InChIInChI=1S/C8H8O4S/c9-7(10)4-5(8(11)12)6-2-1-3-13-6/h1-3,5H,4H2,(H,9,10)(H,11,12)
InChIKeyVYDKFRVOLSJYBG-UHFFFAOYSA-N
XLogP1.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-thiophen-2-ylbutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Thiopheneacetic acid
CID 15970
4-(2-Thienyl)Butyric Acid
CID 78386
2-(Thiophen-2-ylmethyl)propanedioic acid
CID 236591
5-(2-Thienyl)valeric acid
CID 152324
3-(2-Thienyl)propanoic acid
CID 703169
Di(2-thienyl)acetic acid
CID 20443
1-(Thiophen-2-yl)cyclohexane-1-carboxylic acid
CID 820724
1-(Thiophen-2-yl)cyclopentane-1-carboxylic acid
CID 23294886
4-(3-Methylthiophen-2-yl)butanoic acid
CID 23434076
Atliprofen
CID 13773531
alpha-Methyl-2-thiopheneacetic acid
CID 3016922
2-(5-methylthiophen-2-yl)acetic Acid
CID 4527177

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylbutanedioic acid?
The IUPAC name of 2-thiophen-2-ylbutanedioic acid (CID 6612431) is 2-thiophen-2-ylbutanedioic acid.
What is the SMILES notation for 2-thiophen-2-ylbutanedioic acid?
The canonical SMILES for 2-thiophen-2-ylbutanedioic acid is O=C(O)CC(C(=O)O)c1cccs1.
What is the InChIKey of 2-thiophen-2-ylbutanedioic acid?
The InChIKey is VYDKFRVOLSJYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c9-7(10)4-5(8(11)12)6-2-1-3-13-6/h1-3,5H,4H2,(H,9,10)(H,11,12).
What are the key properties of 2-thiophen-2-ylbutanedioic acid?
2-thiophen-2-ylbutanedioic acid has a molecular weight of 200.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylbutanedioic acid is sourced from PubChem (CID 6612431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).