bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid

C8H10OS — CID 139905426

IUPACbicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
SMILESO=C(S)C1CC2C=CC1C2
InChIInChI=1S/C8H10OS/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)
InChIKeyAGIIYDGJPMIRBF-UHFFFAOYSA-N
MW154.23 g/mol
LogP1.65
Rot. Bonds1

About bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid

bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid (PubChem CID 139905426) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
PubChem CID139905426
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Namebicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
SMILESO=C(S)C1CC2C=CC1C2
InChIInChI=1S/C8H10OS/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)
InChIKeyAGIIYDGJPMIRBF-UHFFFAOYSA-N
XLogP1.65
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
silver bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121435616
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-oxoacetaldehyde
CID 163214887
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
CID 102086343
(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
CID 10034968
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
CID 91694325
3-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylbut-2-enoic acid
CID 70256945
2-bicyclo[2.2.1]hept-5-enyl(cyclohexyl)methanone
CID 139915065
(1R)-bicyclo[2.2.1]hept-5-en-2-ol
CID 67822008

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid (CID 139905426) is bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid is O=C(S)C1CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid?
The InChIKey is AGIIYDGJPMIRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10).
What are the key properties of bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid?
bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid has a molecular weight of 154.23 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid is sourced from PubChem (CID 139905426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).