1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one

C13H15IO — CID 159618617

IUPAC1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CCCc2cc(I)ccc21
InChIInChI=1S/C13H15IO/c1-9(15)7-10-3-2-4-11-8-12(14)5-6-13(10)11/h5-6,8,10H,2-4,7H2,1H3/t10-/m0/s1
InChIKeyQSSQWRPQQHPJPE-JTQLQIEISA-N
MW314.17 g/mol
LogP3.69
Rot. Bonds2

About 1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one

1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one (PubChem CID 159618617) has the molecular formula C13H15IO and a molecular weight of 314.17 g/mol. Its IUPAC name is 1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one
PubChem CID159618617
Molecular FormulaC13H15IO
Molecular Weight314.17 g/mol
Exact Mass314.02
IUPAC Name1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one
SMILESCC(=O)C[C@@H]1CCCc2cc(I)ccc21
InChIInChI=1S/C13H15IO/c1-9(15)7-10-3-2-4-11-8-12(14)5-6-13(10)11/h5-6,8,10H,2-4,7H2,1H3/t10-/m0/s1
InChIKeyQSSQWRPQQHPJPE-JTQLQIEISA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one?
The IUPAC name of 1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one (CID 159618617) is 1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one.
What is the SMILES notation for 1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one?
The canonical SMILES for 1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one is CC(=O)C[C@@H]1CCCc2cc(I)ccc21.
What is the InChIKey of 1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one?
The InChIKey is QSSQWRPQQHPJPE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15IO/c1-9(15)7-10-3-2-4-11-8-12(14)5-6-13(10)11/h5-6,8,10H,2-4,7H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one?
1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one has a molecular weight of 314.17 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]propan-2-one is sourced from PubChem (CID 159618617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).