1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone

C16H24O3S — CID 103746908

IUPAC1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CS(=O)CC(C)CC
InChIInChI=1S/C16H24O3S/c1-5-12(3)10-20(18)11-15-9-14(13(4)17)7-8-16(15)19-6-2/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeyWBSGNOCSLIKCSG-UHFFFAOYSA-N
MW296.43 g/mol
LogP3.58
Rot. Bonds8

About 1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone

1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone (PubChem CID 103746908) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone
PubChem CID103746908
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CS(=O)CC(C)CC
InChIInChI=1S/C16H24O3S/c1-5-12(3)10-20(18)11-15-9-14(13(4)17)7-8-16(15)19-6-2/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeyWBSGNOCSLIKCSG-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
CID 103705371
1-[3-(tert-butylsulfonylmethyl)-4-ethoxyphenyl]ethanone
CID 64642742
1-[4-ethoxy-3-(2-propan-2-yloxyethoxymethyl)phenyl]ethanone
CID 60862201
1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone
CID 64638975
1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
CID 103705798
1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
CID 60861705
1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone
CID 82005623
1-[4-ethoxy-3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanone
CID 60683609
1-[3-[[2-aminoethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 62687564
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]acetic acid
CID 43442595
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone (CID 103746908) is 1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CS(=O)CC(C)CC.
What is the InChIKey of 1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone?
The InChIKey is WBSGNOCSLIKCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-5-12(3)10-20(18)11-15-9-14(13(4)17)7-8-16(15)19-6-2/h7-9,12H,5-6,10-11H2,1-4H3.
What are the key properties of 1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone?
1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone has a molecular weight of 296.43 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone is sourced from PubChem (CID 103746908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).