1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone

C13H18O3S — CID 107752795

IUPAC1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18O3S/c1-9(2)5-6-17-8-13(16)10-3-4-11(14)12(15)7-10/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyFYFFRLCFYIVAOZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.06
Rot. Bonds6

About 1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone

1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone (PubChem CID 107752795) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone
PubChem CID107752795
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone
SMILESCC(C)CCSCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18O3S/c1-9(2)5-6-17-8-13(16)10-3-4-11(14)12(15)7-10/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyFYFFRLCFYIVAOZ-UHFFFAOYSA-N
XLogP3.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3',4'-Dihydroxyacetophenone
CID 14530
1-(3,4-Dihydroxyphenyl)-2-methyl-1-propanone
CID 21632
3,4-Dihydroxybenzophenone
CID 165870
Bis(3,4-dihydroxyphenyl)methanone
CID 458191
3',4'-Dihydroxypropiophenone
CID 96267
1-(3,4-Dihydroxyphenyl)-2-propanone
CID 2762430
1,3-Bis(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 10038861
3-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6474895
2-(Cyanosulfanyl)-1-(3,4-dihydroxyphenyl)ethan-1-one
CID 16656807
3',4'-Dihydroxychalcone
CID 10444297
3-Ethylsulfanyl-5-hydroxy-2-(4-hydroxy-phenyl)-inden-1-one
CID 10214912
3-(3,4-Dihydroxy-phenyl)-1-(3-hydroxy-phenyl)-propenone
CID 14977357

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone (CID 107752795) is 1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone is CC(C)CCSCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone?
The InChIKey is FYFFRLCFYIVAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-9(2)5-6-17-8-13(16)10-3-4-11(14)12(15)7-10/h3-4,7,9,14-15H,5-6,8H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone?
1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone has a molecular weight of 254.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 107752795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).