(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C7H8ClNOS — CID 67366303

IUPAC(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1C[C@H]2SCC(CCl)=CN12
InChIInChI=1S/C7H8ClNOS/c8-2-5-3-9-6(10)1-7(9)11-4-5/h3,7H,1-2,4H2/t7-/m1/s1
InChIKeyREJZMNMWWGNGIJ-SSDOTTSWSA-N
MW189.67 g/mol
LogP1.41
Rot. Bonds1

About (6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 67366303) has the molecular formula C7H8ClNOS and a molecular weight of 189.67 g/mol. Its IUPAC name is (6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID67366303
Molecular FormulaC7H8ClNOS
Molecular Weight189.67 g/mol
Exact Mass189.00
IUPAC Name(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESO=C1C[C@H]2SCC(CCl)=CN12
InChIInChI=1S/C7H8ClNOS/c8-2-5-3-9-6(10)1-7(9)11-4-5/h3,7H,1-2,4H2/t7-/m1/s1
InChIKeyREJZMNMWWGNGIJ-SSDOTTSWSA-N
XLogP1.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.67
LogP ≤ 51.41
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 (6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 67366303) is (6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is O=C1C[C@H]2SCC(CCl)=CN12.
What is the InChIKey of (6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is REJZMNMWWGNGIJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H8ClNOS/c8-2-5-3-9-6(10)1-7(9)11-4-5/h3,7H,1-2,4H2/t7-/m1/s1.
What are the key properties of (6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 189.67 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(chloromethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 67366303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).