(1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene

C37H68OS — CID 160746700

IUPAC(1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene
SMILESCC(C)(C)CC1CC/C=C\CCC1.CC(C)(C)OC1CC/C=C\CCC1.CC(C)(C)SC1CC/C=C\CCC1
InChIInChI=1S/C13H24.C12H22O.C12H22S/c1-13(2,3)11-12-9-7-5-4-6-8-10-12;2*1-12(2,3)13-11-9-7-5-4-6-8-10-11/h4-5,12H,6-11H2,1-3H3;2*4-5,11H,6-10H2,1-3H3/b3*5-4-
InChIKeyRWGXHKFMFAKVRT-JHAPGRJRSA-N
MW561.02 g/mol
LogP12.66
Rot. Bonds3

About (1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene

(1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene (PubChem CID 160746700) has the molecular formula C37H68OS and a molecular weight of 561.02 g/mol. Its IUPAC name is (1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene.

Molecular Properties

Compound Name(1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene
PubChem CID160746700
Molecular FormulaC37H68OS
Molecular Weight561.02 g/mol
Exact Mass560.50
IUPAC Name(1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene
SMILESCC(C)(C)CC1CC/C=C\CCC1.CC(C)(C)OC1CC/C=C\CCC1.CC(C)(C)SC1CC/C=C\CCC1
InChIInChI=1S/C13H24.C12H22O.C12H22S/c1-13(2,3)11-12-9-7-5-4-6-8-10-12;2*1-12(2,3)13-11-9-7-5-4-6-8-10-11/h4-5,12H,6-11H2,1-3H3;2*4-5,11H,6-10H2,1-3H3/b3*5-4-
InChIKeyRWGXHKFMFAKVRT-JHAPGRJRSA-N
XLogP12.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.02
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E)-8,8-dimethyl-2,9,10-tri(propan-2-yl)-4,7,9,10-tetrahydro-1,3-oxathiecine
CID 170357383
(6E)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine
CID 170357406
(6Z)-10-butan-2-yl-8,8,9-trimethyl-2-propan-2-yl-4,5,9,10-tetrahydro-1,3-oxathiecine
CID 170357715
(6Z)-10-methyl-2,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene
CID 170357998
(5E)-2,9,10-tri(propan-2-yl)-7,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 176871437
(11Z)-4,5,7-tri(propan-2-yl)-6-oxa-8-thiaspiro[2.9]dodec-11-ene
CID 176871478
(6Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene
CID 176871502

Frequently Asked Questions

What is the IUPAC name of (1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene?
The IUPAC name of (1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene (CID 160746700) is (1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene.
What is the SMILES notation for (1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene?
The canonical SMILES for (1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene is CC(C)(C)CC1CC/C=C\CCC1.CC(C)(C)OC1CC/C=C\CCC1.CC(C)(C)SC1CC/C=C\CCC1.
What is the InChIKey of (1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene?
The InChIKey is RWGXHKFMFAKVRT-JHAPGRJRSA-N. The full InChI is InChI=1S/C13H24.C12H22O.C12H22S/c1-13(2,3)11-12-9-7-5-4-6-8-10-12;2*1-12(2,3)13-11-9-7-5-4-6-8-10-11/h4-5,12H,6-11H2,1-3H3;2*4-5,11H,6-10H2,1-3H3/b3*5-4-.
What are the key properties of (1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene?
(1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene has a molecular weight of 561.02 g/mol, XLogP of 12.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-5-tert-butylsulfanylcyclooctene;(1E)-5-(2,2-dimethylpropyl)cyclooctene;(1E)-5-[(2-methylpropan-2-yl)oxy]cyclooctene is sourced from PubChem (CID 160746700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).