bicyclo[2.2.1]hept-2-ene-1-thiol

C7H10S — CID 22407715

IUPACbicyclo[2.2.1]hept-2-ene-1-thiol
SMILESSC12C=CC(CC1)C2
InChIInChI=1S/C7H10S/c8-7-3-1-6(5-7)2-4-7/h1,3,6,8H,2,4-5H2
InChIKeyMVKZEHMRAAZDCM-UHFFFAOYSA-N
MW126.22 g/mol
LogP2.02
Rot. Bonds

About bicyclo[2.2.1]hept-2-ene-1-thiol

bicyclo[2.2.1]hept-2-ene-1-thiol (PubChem CID 22407715) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene-1-thiol.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene-1-thiol
PubChem CID22407715
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Namebicyclo[2.2.1]hept-2-ene-1-thiol
SMILESSC12C=CC(CC1)C2
InChIInChI=1S/C7H10S/c8-7-3-1-6(5-7)2-4-7/h1,3,6,8H,2,4-5H2
InChIKeyMVKZEHMRAAZDCM-UHFFFAOYSA-N
XLogP2.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene-1-thiol?
The IUPAC name of bicyclo[2.2.1]hept-2-ene-1-thiol (CID 22407715) is bicyclo[2.2.1]hept-2-ene-1-thiol.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene-1-thiol?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene-1-thiol is SC12C=CC(CC1)C2.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene-1-thiol?
The InChIKey is MVKZEHMRAAZDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S/c8-7-3-1-6(5-7)2-4-7/h1,3,6,8H,2,4-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene-1-thiol?
bicyclo[2.2.1]hept-2-ene-1-thiol has a molecular weight of 126.22 g/mol, XLogP of 2.02, 0 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-2-ene-1-thiol is sourced from PubChem (CID 22407715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).