(5S)-5-iodooxepan-2-one

C6H9IO2 — CID 10633759

IUPAC(5S)-5-iodooxepan-2-one
SMILESO=C1CC[C@H](I)CCO1
InChIInChI=1S/C6H9IO2/c7-5-1-2-6(8)9-4-3-5/h5H,1-4H2/t5-/m0/s1
InChIKeyRHOLVGXDSYBORP-YFKPBYRVSA-N
MW240.04 g/mol
LogP1.52
Rot. Bonds

About (5S)-5-iodooxepan-2-one

(5S)-5-iodooxepan-2-one (PubChem CID 10633759) has the molecular formula C6H9IO2 and a molecular weight of 240.04 g/mol. Its IUPAC name is (5S)-5-iodooxepan-2-one.

Molecular Properties

Compound Name(5S)-5-iodooxepan-2-one
PubChem CID10633759
Molecular FormulaC6H9IO2
Molecular Weight240.04 g/mol
Exact Mass239.96
IUPAC Name(5S)-5-iodooxepan-2-one
SMILESO=C1CC[C@H](I)CCO1
InChIInChI=1S/C6H9IO2/c7-5-1-2-6(8)9-4-3-5/h5H,1-4H2/t5-/m0/s1
InChIKeyRHOLVGXDSYBORP-YFKPBYRVSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.04
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-iodooxepan-2-one?
The IUPAC name of (5S)-5-iodooxepan-2-one (CID 10633759) is (5S)-5-iodooxepan-2-one.
What is the SMILES notation for (5S)-5-iodooxepan-2-one?
The canonical SMILES for (5S)-5-iodooxepan-2-one is O=C1CC[C@H](I)CCO1.
What is the InChIKey of (5S)-5-iodooxepan-2-one?
The InChIKey is RHOLVGXDSYBORP-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9IO2/c7-5-1-2-6(8)9-4-3-5/h5H,1-4H2/t5-/m0/s1.
What are the key properties of (5S)-5-iodooxepan-2-one?
(5S)-5-iodooxepan-2-one has a molecular weight of 240.04 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-iodooxepan-2-one is sourced from PubChem (CID 10633759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).