(5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C6H6N2O2S — CID 154128081

IUPAC(5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C=NC1CS[C@@H]2CC(=O)N12
InChIInChI=1S/C6H6N2O2S/c9-3-7-4-2-11-6-1-5(10)8(4)6/h4,6H,1-2H2/t4?,6-/m1/s1
InChIKeyJWGZDJNUMPJRAP-BAFYGKSASA-N
MW170.19 g/mol
LogP-0.05
Rot. Bonds1

About (5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 154128081) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is (5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID154128081
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name(5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C=NC1CS[C@@H]2CC(=O)N12
InChIInChI=1S/C6H6N2O2S/c9-3-7-4-2-11-6-1-5(10)8(4)6/h4,6H,1-2H2/t4?,6-/m1/s1
InChIKeyJWGZDJNUMPJRAP-BAFYGKSASA-N
XLogP-0.05
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

Penam
CID 9548842
4-Thia-1-azabicyclo(3.2.0)heptan-7-one
CID 12314043
(5S)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 22960059
(5R)-2-amino-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 154093045
(5R)-4-thia-1-azabicyclo[3.2.0]heptane-2,7-dione
CID 175729515

Frequently Asked Questions

What is the IUPAC name of (5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 154128081) is (5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one is O=C=NC1CS[C@@H]2CC(=O)N12.
What is the InChIKey of (5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is JWGZDJNUMPJRAP-BAFYGKSASA-N. The full InChI is InChI=1S/C6H6N2O2S/c9-3-7-4-2-11-6-1-5(10)8(4)6/h4,6H,1-2H2/t4?,6-/m1/s1.
What are the key properties of (5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 170.19 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-isocyanato-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 154128081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).