2-thia-6-azaspiro[3.3]heptane

C5H9NS — CID 55279071

IUPAC2-thia-6-azaspiro[3.3]heptane
SMILESC1NCC12CSC2
InChIInChI=1S/C5H9NS/c1-5(2-6-1)3-7-4-5/h6H,1-4H2
InChIKeyPHMKOQSDCVHJFT-UHFFFAOYSA-N
MW115.20 g/mol
LogP0.32
Rot. Bonds

About 2-thia-6-azaspiro[3.3]heptane

2-thia-6-azaspiro[3.3]heptane (PubChem CID 55279071) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 2-thia-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name2-thia-6-azaspiro[3.3]heptane
PubChem CID55279071
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name2-thia-6-azaspiro[3.3]heptane
SMILESC1NCC12CSC2
InChIInChI=1S/C5H9NS/c1-5(2-6-1)3-7-4-5/h6H,1-4H2
InChIKeyPHMKOQSDCVHJFT-UHFFFAOYSA-N
XLogP0.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-thia-6-azaspiro[3.3]heptane?
The IUPAC name of 2-thia-6-azaspiro[3.3]heptane (CID 55279071) is 2-thia-6-azaspiro[3.3]heptane.
What is the SMILES notation for 2-thia-6-azaspiro[3.3]heptane?
The canonical SMILES for 2-thia-6-azaspiro[3.3]heptane is C1NCC12CSC2.
What is the InChIKey of 2-thia-6-azaspiro[3.3]heptane?
The InChIKey is PHMKOQSDCVHJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-5(2-6-1)3-7-4-5/h6H,1-4H2.
What are the key properties of 2-thia-6-azaspiro[3.3]heptane?
2-thia-6-azaspiro[3.3]heptane has a molecular weight of 115.20 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thia-6-azaspiro[3.3]heptane is sourced from PubChem (CID 55279071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).