8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene

C12H15NO2S2 — CID 72720096

IUPAC8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1ccc(S(=O)(=O)N2C3C=CCC2CC3)s1
InChIInChI=1S/C12H15NO2S2/c1-9-5-8-12(16-9)17(14,15)13-10-3-2-4-11(13)7-6-10/h2-3,5,8,10-11H,4,6-7H2,1H3
InChIKeyNQYYZUUXAMQTCW-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.54
Rot. Bonds2

About 8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene

8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 72720096) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID72720096
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCc1ccc(S(=O)(=O)N2C3C=CCC2CC3)s1
InChIInChI=1S/C12H15NO2S2/c1-9-5-8-12(16-9)17(14,15)13-10-3-2-4-11(13)7-6-10/h2-3,5,8,10-11H,4,6-7H2,1H3
InChIKeyNQYYZUUXAMQTCW-UHFFFAOYSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (CID 72720096) is 8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is Cc1ccc(S(=O)(=O)N2C3C=CCC2CC3)s1.
What is the InChIKey of 8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is NQYYZUUXAMQTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-9-5-8-12(16-9)17(14,15)13-10-3-2-4-11(13)7-6-10/h2-3,5,8,10-11H,4,6-7H2,1H3.
What are the key properties of 8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 269.39 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-methylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 72720096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).