5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

C7H8ClNOS — CID 142648309

IUPAC5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
SMILESO=C(Cl)C1=CCSC2CCN12
InChIInChI=1S/C7H8ClNOS/c8-7(10)5-2-4-11-6-1-3-9(5)6/h2,6H,1,3-4H2
InChIKeyJSSJAYVRBVWUTK-UHFFFAOYSA-N
MW189.67 g/mol
LogP1.41
Rot. Bonds1

About 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride

5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (PubChem CID 142648309) has the molecular formula C7H8ClNOS and a molecular weight of 189.67 g/mol. Its IUPAC name is 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.

Molecular Properties

Compound Name5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
PubChem CID142648309
Molecular FormulaC7H8ClNOS
Molecular Weight189.67 g/mol
Exact Mass189.00
IUPAC Name5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
SMILESO=C(Cl)C1=CCSC2CCN12
InChIInChI=1S/C7H8ClNOS/c8-7(10)5-2-4-11-6-1-3-9(5)6/h2,6H,1,3-4H2
InChIKeyJSSJAYVRBVWUTK-UHFFFAOYSA-N
XLogP1.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
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 ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The IUPAC name of 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride (CID 142648309) is 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride.
What is the SMILES notation for 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The canonical SMILES for 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is O=C(Cl)C1=CCSC2CCN12.
What is the InChIKey of 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
The InChIKey is JSSJAYVRBVWUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNOS/c8-7(10)5-2-4-11-6-1-3-9(5)6/h2,6H,1,3-4H2.
What are the key properties of 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride?
5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride has a molecular weight of 189.67 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride is sourced from PubChem (CID 142648309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).