6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane

C9H17NS — CID 170106691

IUPAC6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1C2CSCC1C2
InChIInChI=1S/C9H17NS/c1-9(2,3)10-7-4-8(10)6-11-5-7/h7-8H,4-6H2,1-3H3
InChIKeyAXTBYXNHVJBRHA-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.97
Rot. Bonds

About 6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane

6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane (PubChem CID 170106691) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane
PubChem CID170106691
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1C2CSCC1C2
InChIInChI=1S/C9H17NS/c1-9(2,3)10-7-4-8(10)6-11-5-7/h7-8H,4-6H2,1-3H3
InChIKeyAXTBYXNHVJBRHA-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane?
The IUPAC name of 6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane (CID 170106691) is 6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for 6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane is CC(C)(C)N1C2CSCC1C2.
What is the InChIKey of 6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane?
The InChIKey is AXTBYXNHVJBRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-9(2,3)10-7-4-8(10)6-11-5-7/h7-8H,4-6H2,1-3H3.
What are the key properties of 6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane?
6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane has a molecular weight of 171.31 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-thia-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 170106691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).