3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine

C9H16N2O2S — CID 130815135

IUPAC3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine
SMILESC=CCS(=O)(=O)N1CC2CC(C1)C2N
InChIInChI=1S/C9H16N2O2S/c1-2-3-14(12,13)11-5-7-4-8(6-11)9(7)10/h2,7-9H,1,3-6,10H2
InChIKeyGUCUSTPLXLSKMF-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.22
Rot. Bonds3

About 3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine

3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine (PubChem CID 130815135) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine.

Molecular Properties

Compound Name3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine
PubChem CID130815135
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine
SMILESC=CCS(=O)(=O)N1CC2CC(C1)C2N
InChIInChI=1S/C9H16N2O2S/c1-2-3-14(12,13)11-5-7-4-8(6-11)9(7)10/h2,7-9H,1,3-6,10H2
InChIKeyGUCUSTPLXLSKMF-UHFFFAOYSA-N
XLogP-0.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-prop-2-enylsulfonylpiperidin-3-amine
CID 79993272
1-prop-2-enylsulfonylpiperidin-4-one
CID 174458875
2-(1-prop-2-enylsulfonylpiperidin-4-yl)oxyacetic acid
CID 79673584
1-but-3-enylsulfonyl-4-methylpyrrolidin-3-amine
CID 120585589
N-methyl-1-(1-prop-2-enylsulfonylpiperidin-4-yl)methanamine
CID 79672711
(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665265
2-methyl-2-(1-prop-2-enylsulfonylpiperidin-3-yl)propanoic acid
CID 83197883
methyl 3-(4-prop-2-enylsulfonylpiperazin-1-yl)propanoate
CID 115536242
1-but-3-enylsulfonylpiperidin-4-amine
CID 119959235
tert-butyl formate;N,N-dimethyl-4-prop-2-enylsulfonylpiperazin-1-amine
CID 174455089
(2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 79673182
(3S,4R)-1-but-3-enylsulfonyl-4-phenylpyrrolidin-3-amine
CID 120766853

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine?
The IUPAC name of 3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine (CID 130815135) is 3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine.
What is the SMILES notation for 3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine?
The canonical SMILES for 3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine is C=CCS(=O)(=O)N1CC2CC(C1)C2N.
What is the InChIKey of 3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine?
The InChIKey is GUCUSTPLXLSKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-2-3-14(12,13)11-5-7-4-8(6-11)9(7)10/h2,7-9H,1,3-6,10H2.
What are the key properties of 3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine?
3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine has a molecular weight of 216.31 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfonyl-3-azabicyclo[3.1.1]heptan-6-amine is sourced from PubChem (CID 130815135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).