2-benzylsulfinyl-1-phenylbutan-1-one

C17H18O2S — CID 64640654

IUPAC2-benzylsulfinyl-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)S(=O)Cc1ccccc1
InChIInChI=1S/C17H18O2S/c1-2-16(17(18)15-11-7-4-8-12-15)20(19)13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3
InChIKeyJIDLTOJZVCKTSR-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.60
Rot. Bonds6

About 2-benzylsulfinyl-1-phenylbutan-1-one

2-benzylsulfinyl-1-phenylbutan-1-one (PubChem CID 64640654) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-benzylsulfinyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-benzylsulfinyl-1-phenylbutan-1-one
PubChem CID64640654
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name2-benzylsulfinyl-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)S(=O)Cc1ccccc1
InChIInChI=1S/C17H18O2S/c1-2-16(17(18)15-11-7-4-8-12-15)20(19)13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3
InChIKeyJIDLTOJZVCKTSR-UHFFFAOYSA-N
XLogP3.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-carboxypropylsulfinylmethyl)benzoic acid
CID 123109715
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
butan-2-ylsulfinylmethylbenzene
CID 13450422
ethyl 2-benzylsulfinylpentanoate
CID 83049453
2-[(3-methylphenyl)methylsulfinyl]-1-phenylpropan-1-one
CID 64635692
2-benzylsulfinyl-3-methylbutanoic acid
CID 61303941
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2-[(3-methoxyphenyl)methylsulfinyl]butanoic acid
CID 105355687
2-butan-2-ylsulfinyl-1-phenylpropan-1-one
CID 64640065
4-(1-phenylethylsulfinylmethyl)benzoic acid
CID 123106924
2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723
2-(thiophen-2-ylmethylsulfinyl)butanoic acid
CID 105355661

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-1-phenylbutan-1-one?
The IUPAC name of 2-benzylsulfinyl-1-phenylbutan-1-one (CID 64640654) is 2-benzylsulfinyl-1-phenylbutan-1-one.
What is the SMILES notation for 2-benzylsulfinyl-1-phenylbutan-1-one?
The canonical SMILES for 2-benzylsulfinyl-1-phenylbutan-1-one is CCC(C(=O)c1ccccc1)S(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfinyl-1-phenylbutan-1-one?
The InChIKey is JIDLTOJZVCKTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-2-16(17(18)15-11-7-4-8-12-15)20(19)13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3.
What are the key properties of 2-benzylsulfinyl-1-phenylbutan-1-one?
2-benzylsulfinyl-1-phenylbutan-1-one has a molecular weight of 286.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-1-phenylbutan-1-one is sourced from PubChem (CID 64640654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).