3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one

C13H18O2S — CID 116694921

IUPAC3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one
SMILESCC(C)CS(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-11(2)10-16(15)9-8-13(14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyWDVZUBWSHHXAKC-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.66
Rot. Bonds6

About 3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one

3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one (PubChem CID 116694921) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one
PubChem CID116694921
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one
SMILESCC(C)CS(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C13H18O2S/c1-11(2)10-16(15)9-8-13(14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyWDVZUBWSHHXAKC-UHFFFAOYSA-N
XLogP2.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one
CID 107767987
6-methyl-1-phenylheptan-1-one
CID 64505975
18-methyl-1-phenylnonadecan-1-one
CID 141198244
2-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
5-hydroxy-1-phenylhexane-1,4-dione
CID 102259650
4-chloro-1-phenylpentan-1-one
CID 14472970
1-phenylbutan-1-one
CID 10315
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
2-(2-methylpropylsulfinyl)-1-(4-propylphenyl)ethanone
CID 64640317
1-phenylbutan-1-one;hydrobromide
CID 139638507
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one?
The IUPAC name of 3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one (CID 116694921) is 3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one is CC(C)CS(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one?
The InChIKey is WDVZUBWSHHXAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-11(2)10-16(15)9-8-13(14)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one?
3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one has a molecular weight of 238.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfinyl)-1-phenylpropan-1-one is sourced from PubChem (CID 116694921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).