5-methylsulfanylbicyclo[2.2.1]hept-2-ene

C8H12S — CID 67388504

IUPAC5-methylsulfanylbicyclo[2.2.1]hept-2-ene
SMILESCSC1CC2C=CC1C2
InChIInChI=1S/C8H12S/c1-9-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyAFPOPXZQNCCGKN-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.31
Rot. Bonds1

About 5-methylsulfanylbicyclo[2.2.1]hept-2-ene

5-methylsulfanylbicyclo[2.2.1]hept-2-ene (PubChem CID 67388504) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 5-methylsulfanylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-methylsulfanylbicyclo[2.2.1]hept-2-ene
PubChem CID67388504
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name5-methylsulfanylbicyclo[2.2.1]hept-2-ene
SMILESCSC1CC2C=CC1C2
InChIInChI=1S/C8H12S/c1-9-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKeyAFPOPXZQNCCGKN-UHFFFAOYSA-N
XLogP2.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-methylsulfanylbicyclo[2.2.1]hept-2-ene (CID 67388504) is 5-methylsulfanylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-methylsulfanylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-methylsulfanylbicyclo[2.2.1]hept-2-ene is CSC1CC2C=CC1C2.
What is the InChIKey of 5-methylsulfanylbicyclo[2.2.1]hept-2-ene?
The InChIKey is AFPOPXZQNCCGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-9-8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 5-methylsulfanylbicyclo[2.2.1]hept-2-ene?
5-methylsulfanylbicyclo[2.2.1]hept-2-ene has a molecular weight of 140.25 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 67388504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).