(5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one

C6H7NO2S — CID 54178418

IUPAC(5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one
SMILESO=C1C[C@@H]2SC3(CO3)CN12
InChIInChI=1S/C6H7NO2S/c8-4-1-5-7(4)2-6(10-5)3-9-6/h5H,1-3H2/t5-,6?/m0/s1
InChIKeyPABPZHSRJSZNRZ-ZBHICJROSA-N
MW157.19 g/mol
LogP0.02
Rot. Bonds

About (5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one

(5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one (PubChem CID 54178418) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is (5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one.

Molecular Properties

Compound Name(5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one
PubChem CID54178418
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name(5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one
SMILESO=C1C[C@@H]2SC3(CO3)CN12
InChIInChI=1S/C6H7NO2S/c8-4-1-5-7(4)2-6(10-5)3-9-6/h5H,1-3H2/t5-,6?/m0/s1
InChIKeyPABPZHSRJSZNRZ-ZBHICJROSA-N
XLogP0.02
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one?
The IUPAC name of (5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one (CID 54178418) is (5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one.
What is the SMILES notation for (5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one?
The canonical SMILES for (5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one is O=C1C[C@@H]2SC3(CO3)CN12.
What is the InChIKey of (5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one?
The InChIKey is PABPZHSRJSZNRZ-ZBHICJROSA-N. The full InChI is InChI=1S/C6H7NO2S/c8-4-1-5-7(4)2-6(10-5)3-9-6/h5H,1-3H2/t5-,6?/m0/s1.
What are the key properties of (5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one?
(5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one has a molecular weight of 157.19 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,2'-oxirane]-7-one is sourced from PubChem (CID 54178418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).