3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene

C10H18N2O2S — CID 12521910

IUPAC3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene
SMILESCCCCC1C=CC2C(N1)N2S(C)(=O)=O
InChIInChI=1S/C10H18N2O2S/c1-3-4-5-8-6-7-9-10(11-8)12(9)15(2,13)14/h6-11H,3-5H2,1-2H3
InChIKeyJEOUNYQGSXUNGP-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.67
Rot. Bonds4

About 3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene

3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene (PubChem CID 12521910) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene.

Molecular Properties

Compound Name3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene
PubChem CID12521910
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene
SMILESCCCCC1C=CC2C(N1)N2S(C)(=O)=O
InChIInChI=1S/C10H18N2O2S/c1-3-4-5-8-6-7-9-10(11-8)12(9)15(2,13)14/h6-11H,3-5H2,1-2H3
InChIKeyJEOUNYQGSXUNGP-UHFFFAOYSA-N
XLogP0.67
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[cyclohex-2-en-1-yl(methyl)amino]ethyl]methanesulfonamide
CID 56789875
N-[2-[[(1R)-cyclohex-2-en-1-yl]-methylamino]ethyl]methanesulfonamide
CID 95626008
N-[2-[[(1S)-cyclohex-2-en-1-yl]-methylamino]ethyl]methanesulfonamide
CID 95626009
N-[2-(cyclohex-2-en-1-ylamino)ethyl]methanesulfonamide
CID 107906561
N-[1-(cyclohex-2-en-1-ylamino)-2-methylpropan-2-yl]methanesulfonamide
CID 107906995

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene?
The IUPAC name of 3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene (CID 12521910) is 3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene.
What is the SMILES notation for 3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene?
The canonical SMILES for 3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene is CCCCC1C=CC2C(N1)N2S(C)(=O)=O.
What is the InChIKey of 3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene?
The InChIKey is JEOUNYQGSXUNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-3-4-5-8-6-7-9-10(11-8)12(9)15(2,13)14/h6-11H,3-5H2,1-2H3.
What are the key properties of 3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene?
3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene has a molecular weight of 230.33 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-methylsulfonyl-2,7-diazabicyclo[4.1.0]hept-4-ene is sourced from PubChem (CID 12521910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).