bicyclo[2.2.1]hept-5-ene-2-thione

C7H8S — CID 14644475

IUPACbicyclo[2.2.1]hept-5-ene-2-thione
SMILESS=C1CC2C=CC1C2
InChIInChI=1S/C7H8S/c8-7-4-5-1-2-6(7)3-5/h1-2,5-6H,3-4H2
InChIKeyUZHYJTXNVBDYEJ-UHFFFAOYSA-N
MW124.21 g/mol
LogP1.95
Rot. Bonds

About bicyclo[2.2.1]hept-5-ene-2-thione

bicyclo[2.2.1]hept-5-ene-2-thione (PubChem CID 14644475) has the molecular formula C7H8S and a molecular weight of 124.21 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-2-thione.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-ene-2-thione
PubChem CID14644475
Molecular FormulaC7H8S
Molecular Weight124.21 g/mol
Exact Mass124.03
IUPAC Namebicyclo[2.2.1]hept-5-ene-2-thione
SMILESS=C1CC2C=CC1C2
InChIInChI=1S/C7H8S/c8-7-4-5-1-2-6(7)3-5/h1-2,5-6H,3-4H2
InChIKeyUZHYJTXNVBDYEJ-UHFFFAOYSA-N
XLogP1.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-5-ene-2-thione?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-2-thione (CID 14644475) is bicyclo[2.2.1]hept-5-ene-2-thione.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-2-thione?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-2-thione is S=C1CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-2-thione?
The InChIKey is UZHYJTXNVBDYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S/c8-7-4-5-1-2-6(7)3-5/h1-2,5-6H,3-4H2.
What are the key properties of bicyclo[2.2.1]hept-5-ene-2-thione?
bicyclo[2.2.1]hept-5-ene-2-thione has a molecular weight of 124.21 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 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-thione is sourced from PubChem (CID 14644475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).