2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone

C18H20O2S — CID 64639260

IUPAC2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)CS(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H20O2S/c1-14(2)16-8-10-17(11-9-16)18(19)13-21(20)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyKPLHJWHQMBXWDI-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.94
Rot. Bonds6

About 2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone

2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone (PubChem CID 64639260) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone
PubChem CID64639260
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(C(=O)CS(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H20O2S/c1-14(2)16-8-10-17(11-9-16)18(19)13-21(20)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3
InChIKeyKPLHJWHQMBXWDI-UHFFFAOYSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106983
2-benzylsulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43218705
2-methyl-3-[(4-propan-2-ylphenyl)methylsulfinyl]propanoic acid
CID 64915951
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
2-benzylsulfinylacetamide;ethane
CID 91390108
N,N-dibenzyl-4-propan-2-ylbenzamide
CID 5101447
4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123107006
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
2-cyclohexylsulfinyl-1-(4-propan-2-ylphenyl)ethanone
CID 64639953
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone (CID 64639260) is 2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone is CC(C)c1ccc(C(=O)CS(=O)Cc2ccccc2)cc1.
What is the InChIKey of 2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is KPLHJWHQMBXWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-14(2)16-8-10-17(11-9-16)18(19)13-21(20)12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone?
2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 300.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 64639260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).