2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione

C17H16O2S — CID 12815430

IUPAC2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
SMILESCSCC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O2S/c1-20-12-15(16(18)13-8-4-2-5-9-13)17(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
InChIKeyFWCLDVJEBVBDSH-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.73
Rot. Bonds6

About 2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione

2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione (PubChem CID 12815430) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
PubChem CID12815430
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Name2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
SMILESCSCC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O2S/c1-20-12-15(16(18)13-8-4-2-5-9-13)17(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
InChIKeyFWCLDVJEBVBDSH-UHFFFAOYSA-N
XLogP3.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Dibenzoylmethane
CID 8433
Benzil
CID 8651
Cyclohexyl phenyl ketone
CID 12837
S-methyl thiobenzoate
CID 80024
Benzoylstearoylmethane
CID 94050
1,2-Bis(4-methylphenyl)-1,2-ethanedione
CID 76996
trans-1,4-Diphenyl-2-butene-1,4-dione
CID 735960
4-Phenylbutyrophenone
CID 79413
4,4'-Diacetylbibenzyl
CID 13100
(E)-1,4-bis(4-methylphenyl)-2-butene-1,4-dione
CID 883995
1,3,5-Pentanetrione, 1,5-diphenyl-
CID 73845
2-(Methylsulfonyl)acetophenone
CID 19457

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione (CID 12815430) is 2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione is CSCC(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione?
The InChIKey is FWCLDVJEBVBDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c1-20-12-15(16(18)13-8-4-2-5-9-13)17(19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3.
What are the key properties of 2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione?
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione has a molecular weight of 284.38 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 12815430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).