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

C12H14OS2 — CID 12726730

IUPAC2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)C1SCCS1
InChIInChI=1S/C12H14OS2/c1-9(12-14-7-8-15-12)11(13)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyCUWRVSZDBJBRCU-UHFFFAOYSA-N
MW238.38 g/mol
LogP3.31
Rot. Bonds3

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

2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one (PubChem CID 12726730) has the molecular formula C12H14OS2 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one
PubChem CID12726730
Molecular FormulaC12H14OS2
Molecular Weight238.38 g/mol
Exact Mass238.05
IUPAC Name2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)C1SCCS1
InChIInChI=1S/C12H14OS2/c1-9(12-14-7-8-15-12)11(13)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyCUWRVSZDBJBRCU-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

S-methyl thiobenzoate
CID 80024
Isobutyrophenone
CID 69144
3,3-Bis(methylsulfanyl)-1-phenylprop-2-en-1-one
CID 280923
Isovalerophenone
CID 68493
2-Benzoylthiophene
CID 67262
alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile
CID 2819128
2-(Methylsulfonyl)acetophenone
CID 19457
S-(Phenylmethyl) benzenecarbothioate
CID 25954
2-[(2-Oxo-2-phenylethyl)sulfanyl]acetic acid
CID 290218
Phenacyl thiocyanate
CID 219693
1-Phenyl-2-((phenylmethyl)thio)ethan-1-one
CID 75479
Isothiochromanone
CID 78150

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one?
The IUPAC name of 2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one (CID 12726730) is 2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)C1SCCS1.
What is the InChIKey of 2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one?
The InChIKey is CUWRVSZDBJBRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS2/c1-9(12-14-7-8-15-12)11(13)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3.
What are the key properties of 2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one?
2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one has a molecular weight of 238.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 12726730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).