5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene

C15H26S — CID 20649978

IUPAC5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene
SMILESCCCCSCCCC1CC2C=CC1CC2
InChIInChI=1S/C15H26S/c1-2-3-10-16-11-4-5-15-12-13-6-8-14(15)9-7-13/h6,8,13-15H,2-5,7,9-12H2,1H3
InChIKeyCBLIPKMRYPOOBX-UHFFFAOYSA-N
MW238.44 g/mol
LogP4.90
Rot. Bonds7

About 5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene

5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene (PubChem CID 20649978) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is 5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene
PubChem CID20649978
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene
SMILESCCCCSCCCC1CC2C=CC1CC2
InChIInChI=1S/C15H26S/c1-2-3-10-16-11-4-5-15-12-13-6-8-14(15)9-7-13/h6,8,13-15H,2-5,7,9-12H2,1H3
InChIKeyCBLIPKMRYPOOBX-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.44
LogP ≤ 54.90
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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Related Compounds

5-methylsulfanyl-2-[(E)-2-[2-methyl-4-(trifluoromethyl)cyclohexyl]ethenyl]-1,3-dithiane
CID 140422644
4-Thiatricyclo[5.2.2.02,6]undec-8-ene
CID 429400
4-Thiatetracyclo[5.3.2.02,6.08,10]dodec-11-ene
CID 429397
3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 10559892
5-(2-Butylsulfanylethyl)bicyclo[2.2.2]oct-2-ene
CID 20649977
6-[4-(4-methylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-thiopyran
CID 21363207
3-Cyclohex-2-en-1-ylthiane
CID 54372815
1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene
CID 70648240
2-[(4-Propan-2-ylcyclohexyl)methyl]-2,5-dihydrothiophene
CID 89987474
2-Cyclohex-2-en-1-yl-5-[5-(2-ethylheptyl)-2,3-dimethylcyclohexyl]thiolane
CID 134321356
(1S,2S,4R,9aS,9bR)-1,2,4-trimethyl-1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophene
CID 134484567
2-(1,2,3,4,4a,5,8,8a-Octahydronaphthalen-2-yl)ethanethiolate
CID 145186060

Frequently Asked Questions

What is the IUPAC name of 5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene?
The IUPAC name of 5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene (CID 20649978) is 5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene is CCCCSCCCC1CC2C=CC1CC2.
What is the InChIKey of 5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene?
The InChIKey is CBLIPKMRYPOOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26S/c1-2-3-10-16-11-4-5-15-12-13-6-8-14(15)9-7-13/h6,8,13-15H,2-5,7,9-12H2,1H3.
What are the key properties of 5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene?
5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene has a molecular weight of 238.44 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 20649978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).