5-ethylsulfanylbicyclo[2.2.1]hept-2-ene

C9H14S — CID 21426231

IUPAC5-ethylsulfanylbicyclo[2.2.1]hept-2-ene
SMILESCCSC1CC2C=CC1C2
InChIInChI=1S/C9H14S/c1-2-10-9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3
InChIKeyGDWGBBXYDRZTMN-UHFFFAOYSA-N
MW154.28 g/mol
LogP2.70
Rot. Bonds2

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

5-ethylsulfanylbicyclo[2.2.1]hept-2-ene (PubChem CID 21426231) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is 5-ethylsulfanylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-ethylsulfanylbicyclo[2.2.1]hept-2-ene
PubChem CID21426231
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name5-ethylsulfanylbicyclo[2.2.1]hept-2-ene
SMILESCCSC1CC2C=CC1C2
InChIInChI=1S/C9H14S/c1-2-10-9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3
InChIKeyGDWGBBXYDRZTMN-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 52.70
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-ethylsulfanylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-ethylsulfanylbicyclo[2.2.1]hept-2-ene (CID 21426231) is 5-ethylsulfanylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-ethylsulfanylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-ethylsulfanylbicyclo[2.2.1]hept-2-ene is CCSC1CC2C=CC1C2.
What is the InChIKey of 5-ethylsulfanylbicyclo[2.2.1]hept-2-ene?
The InChIKey is GDWGBBXYDRZTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S/c1-2-10-9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of 5-ethylsulfanylbicyclo[2.2.1]hept-2-ene?
5-ethylsulfanylbicyclo[2.2.1]hept-2-ene has a molecular weight of 154.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 21426231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).