5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid

C9H5NO2S — CID 170474382

IUPAC5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid
SMILESN#CCC#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C9H5NO2S/c10-6-2-1-3-7-4-5-8(13-7)9(11)12/h4-5H,2H2,(H,11,12)
InChIKeyKTXSLLPBKRRXMJ-UHFFFAOYSA-N
MW191.21 g/mol
LogP1.71
Rot. Bonds1

About 5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid

5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 170474382) has the molecular formula C9H5NO2S and a molecular weight of 191.21 g/mol. Its IUPAC name is 5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid
PubChem CID170474382
Molecular FormulaC9H5NO2S
Molecular Weight191.21 g/mol
Exact Mass191.00
IUPAC Name5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid
SMILESN#CCC#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C9H5NO2S/c10-6-2-1-3-7-4-5-8(13-7)9(11)12/h4-5H,2H2,(H,11,12)
InChIKeyKTXSLLPBKRRXMJ-UHFFFAOYSA-N
XLogP1.71
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid (CID 170474382) is 5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid is N#CCC#Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is KTXSLLPBKRRXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2S/c10-6-2-1-3-7-4-5-8(13-7)9(11)12/h4-5H,2H2,(H,11,12).
What are the key properties of 5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid?
5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 191.21 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanoprop-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 170474382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).