3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane

C11H13NS — CID 84772140

IUPAC3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane
SMILESc1ccc(N2CC3CC(C2)S3)cc1
InChIInChI=1S/C11H13NS/c1-2-4-9(5-3-1)12-7-10-6-11(8-12)13-10/h1-5,10-11H,6-8H2
InChIKeyLFMBZPHLSXZVRF-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.38
Rot. Bonds1

About 3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane

3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane (PubChem CID 84772140) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane
PubChem CID84772140
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane
SMILESc1ccc(N2CC3CC(C2)S3)cc1
InChIInChI=1S/C11H13NS/c1-2-4-9(5-3-1)12-7-10-6-11(8-12)13-10/h1-5,10-11H,6-8H2
InChIKeyLFMBZPHLSXZVRF-UHFFFAOYSA-N
XLogP2.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane (CID 84772140) is 3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane is c1ccc(N2CC3CC(C2)S3)cc1.
What is the InChIKey of 3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane?
The InChIKey is LFMBZPHLSXZVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-2-4-9(5-3-1)12-7-10-6-11(8-12)13-10/h1-5,10-11H,6-8H2.
What are the key properties of 3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane?
3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane has a molecular weight of 191.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-thia-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 84772140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).