3-cyanothiophene-2-carboxylic acid

C6H3NO2S — CID 11829652

IUPAC3-cyanothiophene-2-carboxylic acid
SMILESN#Cc1ccsc1C(=O)O
InChIInChI=1S/C6H3NO2S/c7-3-4-1-2-10-5(4)6(8)9/h1-2H,(H,8,9)
InChIKeyAHKYFPXBUQSQAK-UHFFFAOYSA-N
MW153.16 g/mol
LogP1.32
Rot. Bonds1

About 3-cyanothiophene-2-carboxylic acid

3-cyanothiophene-2-carboxylic acid (PubChem CID 11829652) has the molecular formula C6H3NO2S and a molecular weight of 153.16 g/mol. Its IUPAC name is 3-cyanothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-cyanothiophene-2-carboxylic acid
PubChem CID11829652
Molecular FormulaC6H3NO2S
Molecular Weight153.16 g/mol
Exact Mass152.99
IUPAC Name3-cyanothiophene-2-carboxylic acid
SMILESN#Cc1ccsc1C(=O)O
InChIInChI=1S/C6H3NO2S/c7-3-4-1-2-10-5(4)6(8)9/h1-2H,(H,8,9)
InChIKeyAHKYFPXBUQSQAK-UHFFFAOYSA-N
XLogP1.32
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyanothiophene-2-carboxylic acid?
The IUPAC name of 3-cyanothiophene-2-carboxylic acid (CID 11829652) is 3-cyanothiophene-2-carboxylic acid.
What is the SMILES notation for 3-cyanothiophene-2-carboxylic acid?
The canonical SMILES for 3-cyanothiophene-2-carboxylic acid is N#Cc1ccsc1C(=O)O.
What is the InChIKey of 3-cyanothiophene-2-carboxylic acid?
The InChIKey is AHKYFPXBUQSQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NO2S/c7-3-4-1-2-10-5(4)6(8)9/h1-2H,(H,8,9).
What are the key properties of 3-cyanothiophene-2-carboxylic acid?
3-cyanothiophene-2-carboxylic acid has a molecular weight of 153.16 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanothiophene-2-carboxylic acid is sourced from PubChem (CID 11829652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).