5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid

C8H5NO2S2 — CID 101282924

IUPAC5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid
SMILESN#CCC(=S)c1ccc(C(=O)O)s1
InChIInChI=1S/C8H5NO2S2/c9-4-3-5(12)6-1-2-7(13-6)8(10)11/h1-2H,3H2,(H,10,11)
InChIKeyFFIQOYIGCOWBEH-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.08
Rot. Bonds3

About 5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid

5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid (PubChem CID 101282924) has the molecular formula C8H5NO2S2 and a molecular weight of 211.27 g/mol. Its IUPAC name is 5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid
PubChem CID101282924
Molecular FormulaC8H5NO2S2
Molecular Weight211.27 g/mol
Exact Mass210.98
IUPAC Name5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid
SMILESN#CCC(=S)c1ccc(C(=O)O)s1
InChIInChI=1S/C8H5NO2S2/c9-4-3-5(12)6-1-2-7(13-6)8(10)11/h1-2H,3H2,(H,10,11)
InChIKeyFFIQOYIGCOWBEH-UHFFFAOYSA-N
XLogP2.08
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid (CID 101282924) is 5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid is N#CCC(=S)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid?
The InChIKey is FFIQOYIGCOWBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S2/c9-4-3-5(12)6-1-2-7(13-6)8(10)11/h1-2H,3H2,(H,10,11).
What are the key properties of 5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid?
5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid has a molecular weight of 211.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 101282924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).