1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone

C16H22O4S — CID 64638975

IUPAC1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CS(=O)C1CCOCC1
InChIInChI=1S/C16H22O4S/c1-3-20-16-5-4-13(12(2)17)10-14(16)11-21(18)15-6-8-19-9-7-15/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyGWXQZIADJXEFKG-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.72
Rot. Bonds6

About 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone

1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone (PubChem CID 64638975) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone
PubChem CID64638975
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CS(=O)C1CCOCC1
InChIInChI=1S/C16H22O4S/c1-3-20-16-5-4-13(12(2)17)10-14(16)11-21(18)15-6-8-19-9-7-15/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyGWXQZIADJXEFKG-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine
CID 64656268
1-[4-ethoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethanone
CID 2450170
1-[4-ethoxy-3-(2-methylbutylsulfinylmethyl)phenyl]ethanone
CID 103746908
1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone
CID 103846375
1-[3-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 54880473
1-[4-methoxy-3-[[methyl(oxan-4-yl)amino]methyl]phenyl]ethanone
CID 43789493
1-[4-methoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanamine
CID 64657070
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
1-[3-[[azetidin-3-yl(ethyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 66182584
1-[4-ethoxy-3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanone
CID 60683609
1-[4-ethoxy-3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119927768
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903837

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone (CID 64638975) is 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CS(=O)C1CCOCC1.
What is the InChIKey of 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone?
The InChIKey is GWXQZIADJXEFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-3-20-16-5-4-13(12(2)17)10-14(16)11-21(18)15-6-8-19-9-7-15/h4-5,10,15H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone?
1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone has a molecular weight of 310.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(oxan-4-ylsulfinylmethyl)phenyl]ethanone is sourced from PubChem (CID 64638975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).