11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene

C18H33NO2S — CID 25105294

IUPAC11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene
SMILESCCCCC1=CCCCC12CCCCN2S(=O)(=O)C(C)(C)C
InChIInChI=1S/C18H33NO2S/c1-5-6-11-16-12-7-8-13-18(16)14-9-10-15-19(18)22(20,21)17(2,3)4/h12H,5-11,13-15H2,1-4H3
InChIKeyNDHGPBXUDHMKRS-UHFFFAOYSA-N
MW327.53 g/mol
LogP4.64
Rot. Bonds4

About 11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene

11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene (PubChem CID 25105294) has the molecular formula C18H33NO2S and a molecular weight of 327.53 g/mol. Its IUPAC name is 11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene.

Molecular Properties

Compound Name11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene
PubChem CID25105294
Molecular FormulaC18H33NO2S
Molecular Weight327.53 g/mol
Exact Mass327.22
IUPAC Name11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene
SMILESCCCCC1=CCCCC12CCCCN2S(=O)(=O)C(C)(C)C
InChIInChI=1S/C18H33NO2S/c1-5-6-11-16-12-7-8-13-18(16)14-9-10-15-19(18)22(20,21)17(2,3)4/h12H,5-11,13-15H2,1-4H3
InChIKeyNDHGPBXUDHMKRS-UHFFFAOYSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene?
The IUPAC name of 11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene (CID 25105294) is 11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene.
What is the SMILES notation for 11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene?
The canonical SMILES for 11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene is CCCCC1=CCCCC12CCCCN2S(=O)(=O)C(C)(C)C.
What is the InChIKey of 11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene?
The InChIKey is NDHGPBXUDHMKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2S/c1-5-6-11-16-12-7-8-13-18(16)14-9-10-15-19(18)22(20,21)17(2,3)4/h12H,5-11,13-15H2,1-4H3.
What are the key properties of 11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene?
11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene has a molecular weight of 327.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-1-tert-butylsulfonyl-1-azaspiro[5.5]undec-10-ene is sourced from PubChem (CID 25105294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).