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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Related Compounds

2-[(S)-amino(carboxy)methyl]-3-cyanocyclopropane-1-carboxylic acid
CID 70013860
(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid
CID 98163276
5-methoxycarbonyl-11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686374
(1S,2S,3S,4R)-3-cyanobicyclo[2.2.2]oct-5-ene-2-carboxamide
CID 101166604
8-(8-carboxy-3-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carbonyl)oxycarbonyl-4-cyanotricyclo[4.2.2.02,5]dec-9-ene-7-carboxylic acid
CID 22214553
(6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid
CID 89078018
6-cyanocyclohex-3-ene-1-carboxylic acid
CID 13277739
(1R,4R,6S,9S)-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene-5,12-dicarboxylic acid
CID 98164101
2-carbamoyl-2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 22382510
7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 20677737
(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150
(1R,2R,3R,4R)-3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124787309

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).