3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane

C9H17NS — CID 118901668

IUPAC3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane
SMILESCC(C)(C)N1CC2CSC2C1
InChIInChI=1S/C9H17NS/c1-9(2,3)10-4-7-6-11-8(7)5-10/h7-8H,4-6H2,1-3H3
InChIKeyQERZZOMQHJXWJX-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.83
Rot. Bonds

About 3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane

3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane (PubChem CID 118901668) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane
PubChem CID118901668
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane
SMILESCC(C)(C)N1CC2CSC2C1
InChIInChI=1S/C9H17NS/c1-9(2,3)10-4-7-6-11-8(7)5-10/h7-8H,4-6H2,1-3H3
InChIKeyQERZZOMQHJXWJX-UHFFFAOYSA-N
XLogP1.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane?
The IUPAC name of 3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane (CID 118901668) is 3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for 3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane is CC(C)(C)N1CC2CSC2C1.
What is the InChIKey of 3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane?
The InChIKey is QERZZOMQHJXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-9(2,3)10-4-7-6-11-8(7)5-10/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane?
3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane has a molecular weight of 171.31 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-thia-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 118901668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).