3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one

C13H16O2S3 — CID 25104775

IUPAC3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one
SMILESCSC(SC)=C(CS(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C13H16O2S3/c1-16-13(17-2)11(9-18(3)15)12(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyCEIIQJHLPFRFBP-UHFFFAOYSA-N
MW300.47 g/mol
LogP3.19
Rot. Bonds6

About 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one

3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one (PubChem CID 25104775) has the molecular formula C13H16O2S3 and a molecular weight of 300.47 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one
PubChem CID25104775
Molecular FormulaC13H16O2S3
Molecular Weight300.47 g/mol
Exact Mass300.03
IUPAC Name3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one
SMILESCSC(SC)=C(CS(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C13H16O2S3/c1-16-13(17-2)11(9-18(3)15)12(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyCEIIQJHLPFRFBP-UHFFFAOYSA-N
XLogP3.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene
CID 86044232
3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one
CID 4144349
3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one
CID 123763359
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
(2R)-2-methylsulfanyl-2-methylsulfinyl-1-phenylethanone
CID 100950830
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one (CID 25104775) is 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one is CSC(SC)=C(CS(C)=O)C(=O)c1ccccc1.
What is the InChIKey of 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one?
The InChIKey is CEIIQJHLPFRFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S3/c1-16-13(17-2)11(9-18(3)15)12(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one?
3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one has a molecular weight of 300.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)-2-(methylsulfinylmethyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 25104775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).