3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C8H7NO2S — CID 68583846

IUPAC3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN#CC1C2C=CC(S2)C1C(=O)O
InChIInChI=1S/C8H7NO2S/c9-3-4-5-1-2-6(12-5)7(4)8(10)11/h1-2,4-7H,(H,10,11)
InChIKeyBSWQHFDIBSVVPA-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.88
Rot. Bonds1

About 3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 68583846) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID68583846
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN#CC1C2C=CC(S2)C1C(=O)O
InChIInChI=1S/C8H7NO2S/c9-3-4-5-1-2-6(12-5)7(4)8(10)11/h1-2,4-7H,(H,10,11)
InChIKeyBSWQHFDIBSVVPA-UHFFFAOYSA-N
XLogP0.88
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 68583846) is 3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is N#CC1C2C=CC(S2)C1C(=O)O.
What is the InChIKey of 3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BSWQHFDIBSVVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c9-3-4-5-1-2-6(12-5)7(4)8(10)11/h1-2,4-7H,(H,10,11).
What are the key properties of 3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 181.22 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 68583846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).