3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane

C8H15NS — CID 171408630

IUPAC3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane
SMILESCC(C)N1CC2CC(C1)S2
InChIInChI=1S/C8H15NS/c1-6(2)9-4-7-3-8(5-9)10-7/h6-8H,3-5H2,1-2H3
InChIKeyNYEGFUWACKOGSW-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.58
Rot. Bonds1

About 3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane

3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane (PubChem CID 171408630) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane
PubChem CID171408630
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane
SMILESCC(C)N1CC2CC(C1)S2
InChIInChI=1S/C8H15NS/c1-6(2)9-4-7-3-8(5-9)10-7/h6-8H,3-5H2,1-2H3
InChIKeyNYEGFUWACKOGSW-UHFFFAOYSA-N
XLogP1.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane (CID 171408630) is 3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane is CC(C)N1CC2CC(C1)S2.
What is the InChIKey of 3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane?
The InChIKey is NYEGFUWACKOGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-6(2)9-4-7-3-8(5-9)10-7/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane?
3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane has a molecular weight of 157.28 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-thia-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 171408630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).