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

C15H22O3S — CID 103705798

IUPAC1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSC(C)C(C)O
InChIInChI=1S/C15H22O3S/c1-5-18-15-7-6-13(11(3)17)8-14(15)9-19-12(4)10(2)16/h6-8,10,12,16H,5,9H2,1-4H3
InChIKeyWVLKOPKBWFKGEX-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.29
Rot. Bonds7

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

1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone (PubChem CID 103705798) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
PubChem CID103705798
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSC(C)C(C)O
InChIInChI=1S/C15H22O3S/c1-5-18-15-7-6-13(11(3)17)8-14(15)9-19-12(4)10(2)16/h6-8,10,12,16H,5,9H2,1-4H3
InChIKeyWVLKOPKBWFKGEX-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 31545573
(5-acetyl-2-ethoxyphenyl)methyl N'-(3-methylbutyl)carbamimidothioate
CID 8775896
4-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 42919102
1-[4-ethoxy-3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanone
CID 60683609
1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
CID 103705371
1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
CID 60861705
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 79126861
1-[3-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43299686
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]acetic acid
CID 43442595
1-[3-[[2-aminoethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 62687564

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone (CID 103705798) is 1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSC(C)C(C)O.
What is the InChIKey of 1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone?
The InChIKey is WVLKOPKBWFKGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-5-18-15-7-6-13(11(3)17)8-14(15)9-19-12(4)10(2)16/h6-8,10,12,16H,5,9H2,1-4H3.
What are the key properties of 1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone?
1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone has a molecular weight of 282.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 103705798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).