2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C6H12N2O3S — CID 131968095

IUPAC2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESO=S1(=O)CN2C[C@H]1CN2CCO
InChIInChI=1S/C6H12N2O3S/c9-2-1-7-3-6-4-8(7)5-12(6,10)11/h6,9H,1-5H2/t6-/m1/s1
InChIKeyLJFOJGXGKFNACG-ZCFIWIBFSA-N
MW192.24 g/mol
LogP-1.73
Rot. Bonds2

About 2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 131968095) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID131968095
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESO=S1(=O)CN2C[C@H]1CN2CCO
InChIInChI=1S/C6H12N2O3S/c9-2-1-7-3-6-4-8(7)5-12(6,10)11/h6,9H,1-5H2/t6-/m1/s1
InChIKeyLJFOJGXGKFNACG-ZCFIWIBFSA-N
XLogP-1.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 131968095) is 2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol is O=S1(=O)CN2C[C@H]1CN2CCO.
What is the InChIKey of 2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is LJFOJGXGKFNACG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H12N2O3S/c9-2-1-7-3-6-4-8(7)5-12(6,10)11/h6,9H,1-5H2/t6-/m1/s1.
What are the key properties of 2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 192.24 g/mol, XLogP of -1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5,5-dioxo-5λ6-thia-1,2-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 131968095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).