2-butylsulfinyl-1-(3-methoxyphenyl)ethanone

C13H18O3S — CID 64640337

IUPAC2-butylsulfinyl-1-(3-methoxyphenyl)ethanone
SMILESCCCCS(=O)CC(=O)c1cccc(OC)c1
InChIInChI=1S/C13H18O3S/c1-3-4-8-17(15)10-13(14)11-6-5-7-12(9-11)16-2/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyLWCDWAFCOMMPFZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.43
Rot. Bonds7

About 2-butylsulfinyl-1-(3-methoxyphenyl)ethanone

2-butylsulfinyl-1-(3-methoxyphenyl)ethanone (PubChem CID 64640337) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-butylsulfinyl-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-butylsulfinyl-1-(3-methoxyphenyl)ethanone
PubChem CID64640337
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-butylsulfinyl-1-(3-methoxyphenyl)ethanone
SMILESCCCCS(=O)CC(=O)c1cccc(OC)c1
InChIInChI=1S/C13H18O3S/c1-3-4-8-17(15)10-13(14)11-6-5-7-12(9-11)16-2/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyLWCDWAFCOMMPFZ-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone
CID 64637403
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
1-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfinylethanone
CID 64635946
2-(4-bromophenyl)sulfinyl-1-(3-methoxyphenyl)ethanone
CID 64641307
1-(3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfinyl]ethanone
CID 64635886
2-(3-bromophenyl)sulfinyl-1-(3-methoxyphenyl)ethanone
CID 64635118
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
4-fluoro-1-(3-methoxyphenyl)butan-1-one
CID 135043866
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903
1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 11276228

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-butylsulfinyl-1-(3-methoxyphenyl)ethanone (CID 64640337) is 2-butylsulfinyl-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-butylsulfinyl-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-butylsulfinyl-1-(3-methoxyphenyl)ethanone is CCCCS(=O)CC(=O)c1cccc(OC)c1.
What is the InChIKey of 2-butylsulfinyl-1-(3-methoxyphenyl)ethanone?
The InChIKey is LWCDWAFCOMMPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-4-8-17(15)10-13(14)11-6-5-7-12(9-11)16-2/h5-7,9H,3-4,8,10H2,1-2H3.
What are the key properties of 2-butylsulfinyl-1-(3-methoxyphenyl)ethanone?
2-butylsulfinyl-1-(3-methoxyphenyl)ethanone has a molecular weight of 254.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 64640337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).