(5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C12H13NOS — CID 70629602

IUPAC(5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C(Cc2ccccc2)[C@@H]2SCCN12
InChIInChI=1S/C12H13NOS/c14-11-10(12-13(11)6-7-15-12)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/t10?,12-/m0/s1
InChIKeySDFRETNRJJUYDV-KFJBMODSSA-N
MW219.31 g/mol
LogP1.76
Rot. Bonds2

About (5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70629602) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is (5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID70629602
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name(5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C(Cc2ccccc2)[C@@H]2SCCN12
InChIInChI=1S/C12H13NOS/c14-11-10(12-13(11)6-7-15-12)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/t10?,12-/m0/s1
InChIKeySDFRETNRJJUYDV-KFJBMODSSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70629602) is (5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is O=C1C(Cc2ccccc2)[C@@H]2SCCN12.
What is the InChIKey of (5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is SDFRETNRJJUYDV-KFJBMODSSA-N. The full InChI is InChI=1S/C12H13NOS/c14-11-10(12-13(11)6-7-15-12)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/t10?,12-/m0/s1.
What are the key properties of (5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 219.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-benzyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70629602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).