(5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione

C5H5NO2S — CID 67745866

IUPAC(5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1CN2C(=O)C[C@H]2S1
InChIInChI=1S/C5H5NO2S/c7-3-1-4-6(3)2-5(8)9-4/h4H,1-2H2/t4-/m1/s1
InChIKeyKHNHDOWVWHQJHD-SCSAIBSYSA-N
MW143.17 g/mol
LogP-0.18
Rot. Bonds

About (5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione

(5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 67745866) has the molecular formula C5H5NO2S and a molecular weight of 143.17 g/mol. Its IUPAC name is (5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID67745866
Molecular FormulaC5H5NO2S
Molecular Weight143.17 g/mol
Exact Mass143.00
IUPAC Name(5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione
SMILESO=C1CN2C(=O)C[C@H]2S1
InChIInChI=1S/C5H5NO2S/c7-3-1-4-6(3)2-5(8)9-4/h4H,1-2H2/t4-/m1/s1
InChIKeyKHNHDOWVWHQJHD-SCSAIBSYSA-N
XLogP-0.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione (CID 67745866) is (5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione is O=C1CN2C(=O)C[C@H]2S1.
What is the InChIKey of (5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is KHNHDOWVWHQJHD-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H5NO2S/c7-3-1-4-6(3)2-5(8)9-4/h4H,1-2H2/t4-/m1/s1.
What are the key properties of (5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione?
(5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 143.17 g/mol, XLogP of -0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-thia-1-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 67745866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).