iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate

C8H8INO3S — CID 67936682

IUPACiodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESO=C(OCI)C1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C8H8INO3S/c9-4-13-8(12)5-2-10-6(11)1-7(10)14-3-5/h2,7H,1,3-4H2/t7-/m0/s1
InChIKeyBATONLJBNNWHQS-ZETCQYMHSA-N
MW325.13 g/mol
LogP1.11
Rot. Bonds2

About iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate

iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (PubChem CID 67936682) has the molecular formula C8H8INO3S and a molecular weight of 325.13 g/mol. Its IUPAC name is iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.

Molecular Properties

Compound Nameiodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
PubChem CID67936682
Molecular FormulaC8H8INO3S
Molecular Weight325.13 g/mol
Exact Mass324.93
IUPAC Nameiodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate
SMILESO=C(OCI)C1=CN2C(=O)C[C@@H]2SC1
InChIInChI=1S/C8H8INO3S/c9-4-13-8(12)5-2-10-6(11)1-7(10)14-3-5/h2,7H,1,3-4H2/t7-/m0/s1
InChIKeyBATONLJBNNWHQS-ZETCQYMHSA-N
XLogP1.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 70635468
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CID 140340890
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CID 163863755
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Frequently Asked Questions

What is the IUPAC name of iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The IUPAC name of iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate (CID 67936682) is iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate.
What is the SMILES notation for iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The canonical SMILES for iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is O=C(OCI)C1=CN2C(=O)C[C@@H]2SC1.
What is the InChIKey of iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
The InChIKey is BATONLJBNNWHQS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H8INO3S/c9-4-13-8(12)5-2-10-6(11)1-7(10)14-3-5/h2,7H,1,3-4H2/t7-/m0/s1.
What are the key properties of iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate?
iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate has a molecular weight of 325.13 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylate is sourced from PubChem (CID 67936682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).