5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane

C8H12BrNS — CID 130750115

IUPAC5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane
SMILESC=C(Br)CN1CC2CC1CS2
InChIInChI=1S/C8H12BrNS/c1-6(9)3-10-4-8-2-7(10)5-11-8/h7-8H,1-5H2
InChIKeyUIAHRLIUFPATBG-UHFFFAOYSA-N
MW234.16 g/mol
LogP2.08
Rot. Bonds2

About 5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane

5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane (PubChem CID 130750115) has the molecular formula C8H12BrNS and a molecular weight of 234.16 g/mol. Its IUPAC name is 5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane
PubChem CID130750115
Molecular FormulaC8H12BrNS
Molecular Weight234.16 g/mol
Exact Mass232.99
IUPAC Name5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane
SMILESC=C(Br)CN1CC2CC1CS2
InChIInChI=1S/C8H12BrNS/c1-6(9)3-10-4-8-2-7(10)5-11-8/h7-8H,1-5H2
InChIKeyUIAHRLIUFPATBG-UHFFFAOYSA-N
XLogP2.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane (CID 130750115) is 5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane is C=C(Br)CN1CC2CC1CS2.
What is the InChIKey of 5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane?
The InChIKey is UIAHRLIUFPATBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNS/c1-6(9)3-10-4-8-2-7(10)5-11-8/h7-8H,1-5H2.
What are the key properties of 5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane?
5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane has a molecular weight of 234.16 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoprop-2-enyl)-2-thia-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 130750115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).