1-(1,3-dithian-2-yl)-2-phenylpropan-1-one

C13H16OS2 — CID 46933423

IUPAC1-(1,3-dithian-2-yl)-2-phenylpropan-1-one
SMILESCC(C(=O)C1SCCCS1)c1ccccc1
InChIInChI=1S/C13H16OS2/c1-10(11-6-3-2-4-7-11)12(14)13-15-8-5-9-16-13/h2-4,6-7,10,13H,5,8-9H2,1H3
InChIKeyNHWMXIKPFVPFEN-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.56
Rot. Bonds3

About 1-(1,3-dithian-2-yl)-2-phenylpropan-1-one

1-(1,3-dithian-2-yl)-2-phenylpropan-1-one (PubChem CID 46933423) has the molecular formula C13H16OS2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-2-phenylpropan-1-one
PubChem CID46933423
Molecular FormulaC13H16OS2
Molecular Weight252.40 g/mol
Exact Mass252.06
IUPAC Name1-(1,3-dithian-2-yl)-2-phenylpropan-1-one
SMILESCC(C(=O)C1SCCCS1)c1ccccc1
InChIInChI=1S/C13H16OS2/c1-10(11-6-3-2-4-7-11)12(14)13-15-8-5-9-16-13/h2-4,6-7,10,13H,5,8-9H2,1H3
InChIKeyNHWMXIKPFVPFEN-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-2-phenylpropan-1-one?
The IUPAC name of 1-(1,3-dithian-2-yl)-2-phenylpropan-1-one (CID 46933423) is 1-(1,3-dithian-2-yl)-2-phenylpropan-1-one.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-2-phenylpropan-1-one?
The canonical SMILES for 1-(1,3-dithian-2-yl)-2-phenylpropan-1-one is CC(C(=O)C1SCCCS1)c1ccccc1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-2-phenylpropan-1-one?
The InChIKey is NHWMXIKPFVPFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS2/c1-10(11-6-3-2-4-7-11)12(14)13-15-8-5-9-16-13/h2-4,6-7,10,13H,5,8-9H2,1H3.
What are the key properties of 1-(1,3-dithian-2-yl)-2-phenylpropan-1-one?
1-(1,3-dithian-2-yl)-2-phenylpropan-1-one has a molecular weight of 252.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-2-phenylpropan-1-one is sourced from PubChem (CID 46933423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).