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

C6H8BrNOS — CID 22816056

IUPAC(5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C(CBr)[C@@H]2SCCN12
InChIInChI=1S/C6H8BrNOS/c7-3-4-5(9)8-1-2-10-6(4)8/h4,6H,1-3H2/t4?,6-/m0/s1
InChIKeyKFOSOIQIZJVCDK-RZKHNPSRSA-N
MW222.11 g/mol
LogP0.91
Rot. Bonds1

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

(5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 22816056) has the molecular formula C6H8BrNOS and a molecular weight of 222.11 g/mol. Its IUPAC name is (5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID22816056
Molecular FormulaC6H8BrNOS
Molecular Weight222.11 g/mol
Exact Mass220.95
IUPAC Name(5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C(CBr)[C@@H]2SCCN12
InChIInChI=1S/C6H8BrNOS/c7-3-4-5(9)8-1-2-10-6(4)8/h4,6H,1-3H2/t4?,6-/m0/s1
InChIKeyKFOSOIQIZJVCDK-RZKHNPSRSA-N
XLogP0.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 22816056) is (5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is O=C1C(CBr)[C@@H]2SCCN12.
What is the InChIKey of (5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is KFOSOIQIZJVCDK-RZKHNPSRSA-N. The full InChI is InChI=1S/C6H8BrNOS/c7-3-4-5(9)8-1-2-10-6(4)8/h4,6H,1-3H2/t4?,6-/m0/s1.
What are the key properties of (5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 222.11 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(bromomethyl)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 22816056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).