bicyclo[2.2.1]hept-5-ene-2,2-dithiol

C7H10S2 — CID 151668461

IUPACbicyclo[2.2.1]hept-5-ene-2,2-dithiol
SMILESSC1(S)CC2C=CC1C2
InChIInChI=1S/C7H10S2/c8-7(9)4-5-1-2-6(7)3-5/h1-2,5-6,8-9H,3-4H2
InChIKeyQYAIACPFMPOWCX-UHFFFAOYSA-N
MW158.29 g/mol
LogP2.14
Rot. Bonds

About bicyclo[2.2.1]hept-5-ene-2,2-dithiol

bicyclo[2.2.1]hept-5-ene-2,2-dithiol (PubChem CID 151668461) has the molecular formula C7H10S2 and a molecular weight of 158.29 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-2,2-dithiol.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-ene-2,2-dithiol
PubChem CID151668461
Molecular FormulaC7H10S2
Molecular Weight158.29 g/mol
Exact Mass158.02
IUPAC Namebicyclo[2.2.1]hept-5-ene-2,2-dithiol
SMILESSC1(S)CC2C=CC1C2
InChIInChI=1S/C7H10S2/c8-7(9)4-5-1-2-6(7)3-5/h1-2,5-6,8-9H,3-4H2
InChIKeyQYAIACPFMPOWCX-UHFFFAOYSA-N
XLogP2.14
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-5-ene-2,2-dithiol?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-2,2-dithiol (CID 151668461) is bicyclo[2.2.1]hept-5-ene-2,2-dithiol.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-2,2-dithiol?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-2,2-dithiol is SC1(S)CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-2,2-dithiol?
The InChIKey is QYAIACPFMPOWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10S2/c8-7(9)4-5-1-2-6(7)3-5/h1-2,5-6,8-9H,3-4H2.
What are the key properties of bicyclo[2.2.1]hept-5-ene-2,2-dithiol?
bicyclo[2.2.1]hept-5-ene-2,2-dithiol has a molecular weight of 158.29 g/mol, XLogP of 2.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-ene-2,2-dithiol is sourced from PubChem (CID 151668461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).