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

C12H12OS2 — CID 125483616

IUPAC2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)=C1SCCS1
InChIInChI=1S/C12H12OS2/c1-9(12-14-7-8-15-12)11(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyCSVVJYICHHZEFD-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.58
Rot. Bonds2

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

2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one (PubChem CID 125483616) has the molecular formula C12H12OS2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one
PubChem CID125483616
Molecular FormulaC12H12OS2
Molecular Weight236.36 g/mol
Exact Mass236.03
IUPAC Name2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)=C1SCCS1
InChIInChI=1S/C12H12OS2/c1-9(12-14-7-8-15-12)11(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyCSVVJYICHHZEFD-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-2-(1,3-dithiolan-2-ylidene)-1-phenylethanone
CID 5051944
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
ethane;1-phenylpropane-1,2-dione
CID 91588764
2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
CID 5075260
2-amino-3-methyl-4-oxo-4-phenylbut-2-enoic acid
CID 173202167
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one?
The IUPAC name of 2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one (CID 125483616) is 2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one?
The canonical SMILES for 2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)=C1SCCS1.
What is the InChIKey of 2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one?
The InChIKey is CSVVJYICHHZEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS2/c1-9(12-14-7-8-15-12)11(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one?
2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one has a molecular weight of 236.36 g/mol, XLogP of 3.58, 2 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-ylidene)-1-phenylpropan-1-one is sourced from PubChem (CID 125483616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).