bicyclo[2.2.1]hepta-2,5-diene-2-thiol

C7H8S — CID 121485650

IUPACbicyclo[2.2.1]hepta-2,5-diene-2-thiol
SMILESSC1=CC2C=CC1C2
InChIInChI=1S/C7H8S/c8-7-4-5-1-2-6(7)3-5/h1-2,4-6,8H,3H2
InChIKeyZONOKOSOZBVCQF-UHFFFAOYSA-N
MW124.21 g/mol
LogP2.01
Rot. Bonds

About bicyclo[2.2.1]hepta-2,5-diene-2-thiol

bicyclo[2.2.1]hepta-2,5-diene-2-thiol (PubChem CID 121485650) has the molecular formula C7H8S and a molecular weight of 124.21 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,5-diene-2-thiol.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-2,5-diene-2-thiol
PubChem CID121485650
Molecular FormulaC7H8S
Molecular Weight124.21 g/mol
Exact Mass124.03
IUPAC Namebicyclo[2.2.1]hepta-2,5-diene-2-thiol
SMILESSC1=CC2C=CC1C2
InChIInChI=1S/C7H8S/c8-7-4-5-1-2-6(7)3-5/h1-2,4-6,8H,3H2
InChIKeyZONOKOSOZBVCQF-UHFFFAOYSA-N
XLogP2.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 52.01
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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Related Compounds

bicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
CID 12685274
2-[(Z)-prop-1-enyl]bicyclo[2.2.1]hepta-2,5-diene
CID 173026536
2-(3-methylbutyl)bicyclo[2.2.1]hepta-2,5-diene
CID 23045340
2-(prop-2-ynoxymethyl)bicyclo[2.2.1]hepta-2,5-diene
CID 102380969
8-(2-bicyclo[2.2.1]hepta-2,5-dienyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129093280
2-hex-4-ynylbicyclo[2.2.1]hepta-2,5-diene
CID 15189129
butyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 22754185
2-(5-undecoxypentyl)bicyclo[2.2.1]hepta-2,5-diene
CID 122400520
2-bicyclo[2.2.1]hepta-2,5-dienyl-[2-bicyclo[2.2.1]hepta-2,5-dienyl-chloro-(3-trimethylsilylpropyl)silyl]oxy-chloro-(3-trimethylsilylpropyl)silane
CID 552310
(1R,5S)-3-bromobicyclo[3.2.1]octa-2,6-diene
CID 98043634
3-(2-bicyclo[2.2.1]hepta-2,5-dienylmethoxy)-N-methylpropan-1-imine oxide
CID 177450057
(4R)-5,6-dimethylidenebicyclo[2.2.1]hept-2-ene
CID 134964182

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,5-diene-2-thiol?
The IUPAC name of bicyclo[2.2.1]hepta-2,5-diene-2-thiol (CID 121485650) is bicyclo[2.2.1]hepta-2,5-diene-2-thiol.
What is the SMILES notation for bicyclo[2.2.1]hepta-2,5-diene-2-thiol?
The canonical SMILES for bicyclo[2.2.1]hepta-2,5-diene-2-thiol is SC1=CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hepta-2,5-diene-2-thiol?
The InChIKey is ZONOKOSOZBVCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S/c8-7-4-5-1-2-6(7)3-5/h1-2,4-6,8H,3H2.
What are the key properties of bicyclo[2.2.1]hepta-2,5-diene-2-thiol?
bicyclo[2.2.1]hepta-2,5-diene-2-thiol has a molecular weight of 124.21 g/mol, XLogP of 2.01, 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]hepta-2,5-diene-2-thiol is sourced from PubChem (CID 121485650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).