2-thiophen-2-ylpentanedioic acid

C9H10O4S — CID 91044619

IUPAC2-thiophen-2-ylpentanedioic acid
SMILESO=C(O)CCC(C(=O)O)c1cccs1
InChIInChI=1S/C9H10O4S/c10-8(11)4-3-6(9(12)13)7-2-1-5-14-7/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13)
InChIKeyQTWPLASYBNDPOG-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.78
Rot. Bonds5

About 2-thiophen-2-ylpentanedioic acid

2-thiophen-2-ylpentanedioic acid (PubChem CID 91044619) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-thiophen-2-ylpentanedioic acid.

Molecular Properties

Compound Name2-thiophen-2-ylpentanedioic acid
PubChem CID91044619
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name2-thiophen-2-ylpentanedioic acid
SMILESO=C(O)CCC(C(=O)O)c1cccs1
InChIInChI=1S/C9H10O4S/c10-8(11)4-3-6(9(12)13)7-2-1-5-14-7/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13)
InChIKeyQTWPLASYBNDPOG-UHFFFAOYSA-N
XLogP1.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylpentanedioic acid?
The IUPAC name of 2-thiophen-2-ylpentanedioic acid (CID 91044619) is 2-thiophen-2-ylpentanedioic acid.
What is the SMILES notation for 2-thiophen-2-ylpentanedioic acid?
The canonical SMILES for 2-thiophen-2-ylpentanedioic acid is O=C(O)CCC(C(=O)O)c1cccs1.
What is the InChIKey of 2-thiophen-2-ylpentanedioic acid?
The InChIKey is QTWPLASYBNDPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c10-8(11)4-3-6(9(12)13)7-2-1-5-14-7/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13).
What are the key properties of 2-thiophen-2-ylpentanedioic acid?
2-thiophen-2-ylpentanedioic acid has a molecular weight of 214.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylpentanedioic acid is sourced from PubChem (CID 91044619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).