5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene

C13H22S — CID 20649950

IUPAC5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCSCCC1CC2C=CC1C2
InChIInChI=1S/C13H22S/c1-2-3-7-14-8-6-13-10-11-4-5-12(13)9-11/h4-5,11-13H,2-3,6-10H2,1H3
InChIKeyCKOFKSXNESDZJV-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.12
Rot. Bonds6

About 5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene

5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 20649950) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID20649950
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCSCCC1CC2C=CC1C2
InChIInChI=1S/C13H22S/c1-2-3-7-14-8-6-13-10-11-4-5-12(13)9-11/h4-5,11-13H,2-3,6-10H2,1H3
InChIKeyCKOFKSXNESDZJV-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene (CID 20649950) is 5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene is CCCCSCCC1CC2C=CC1C2.
What is the InChIKey of 5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is CKOFKSXNESDZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-2-3-7-14-8-6-13-10-11-4-5-12(13)9-11/h4-5,11-13H,2-3,6-10H2,1H3.
What are the key properties of 5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene?
5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 210.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 20649950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).