4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene

C22H39NS — CID 159760529

IUPAC4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene
SMILESC=C1CC2C(CSC2C(C)(C)C)N1.CC(C)C1CC/C=C\CCC1
InChIInChI=1S/C11H19NS.C11H20/c1-7-5-8-9(12-7)6-13-10(8)11(2,3)4;1-10(2)11-8-6-4-3-5-7-9-11/h8-10,12H,1,5-6H2,2-4H3;3-4,10-11H,5-9H2,1-2H3/b;4-3-
InChIKeyNEUZHNSSQWRSCO-QGAMPUOQSA-N
MW349.63 g/mol
LogP6.42
Rot. Bonds1

About 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene

4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene (PubChem CID 159760529) has the molecular formula C22H39NS and a molecular weight of 349.63 g/mol. Its IUPAC name is 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene.

Molecular Properties

Compound Name4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene
PubChem CID159760529
Molecular FormulaC22H39NS
Molecular Weight349.63 g/mol
Exact Mass349.28
IUPAC Name4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene
SMILESC=C1CC2C(CSC2C(C)(C)C)N1.CC(C)C1CC/C=C\CCC1
InChIInChI=1S/C11H19NS.C11H20/c1-7-5-8-9(12-7)6-13-10(8)11(2,3)4;1-10(2)11-8-6-4-3-5-7-9-11/h8-10,12H,1,5-6H2,2-4H3;3-4,10-11H,5-9H2,1-2H3/b;4-3-
InChIKeyNEUZHNSSQWRSCO-QGAMPUOQSA-N
XLogP6.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
CID 59863945
N-but-1-en-2-yl-2,2-dimethylpropan-1-amine;(1E)-5-tert-butylcyclooctene;2,2-dimethyl-1-prop-2-enylsulfanylpropane
CID 161019144
(1R)-N-ethyl-1-[(2S,3R)-1-ethyl-2,3-dimethyl-1,2,4a,5,6,8a-hexahydrocyclopenta[b][1]benzothiol-3-yl]ethanamine
CID 173984283
(3aS,6aR)-6-(5-methylhexyl)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
CID 158691201

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene?
The IUPAC name of 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene (CID 159760529) is 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene.
What is the SMILES notation for 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene?
The canonical SMILES for 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene is C=C1CC2C(CSC2C(C)(C)C)N1.CC(C)C1CC/C=C\CCC1.
What is the InChIKey of 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene?
The InChIKey is NEUZHNSSQWRSCO-QGAMPUOQSA-N. The full InChI is InChI=1S/C11H19NS.C11H20/c1-7-5-8-9(12-7)6-13-10(8)11(2,3)4;1-10(2)11-8-6-4-3-5-7-9-11/h8-10,12H,1,5-6H2,2-4H3;3-4,10-11H,5-9H2,1-2H3/b;4-3-.
What are the key properties of 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene?
4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene has a molecular weight of 349.63 g/mol, XLogP of 6.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole;(1E)-5-propan-2-ylcyclooctene is sourced from PubChem (CID 159760529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).