bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol

C7H6S — CID 88821487

IUPACbicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol
SMILESSC1c2cccc1c2
InChIInChI=1S/C7H6S/c8-7-5-2-1-3-6(7)4-5/h1-4,7-8H
InChIKeyOTUHTKMIMCDYFW-UHFFFAOYSA-N
MW122.19 g/mol
LogP2.02
Rot. Bonds

About bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol

bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol (PubChem CID 88821487) has the molecular formula C7H6S and a molecular weight of 122.19 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol
PubChem CID88821487
Molecular FormulaC7H6S
Molecular Weight122.19 g/mol
Exact Mass122.02
IUPAC Namebicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol
SMILESSC1c2cccc1c2
InChIInChI=1S/C7H6S/c8-7-5-2-1-3-6(7)4-5/h1-4,7-8H
InChIKeyOTUHTKMIMCDYFW-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 ≤ 500122.19
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol?
The IUPAC name of bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol (CID 88821487) is bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol?
The canonical SMILES for bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol is SC1c2cccc1c2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol?
The InChIKey is OTUHTKMIMCDYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6S/c8-7-5-2-1-3-6(7)4-5/h1-4,7-8H.
What are the key properties of bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol?
bicyclo[3.1.1]hepta-1(7),2,4-triene-6-thiol has a molecular weight of 122.19 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[3.1.1]hepta-1(7),2,4-triene-6-thiol is sourced from PubChem (CID 88821487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).