2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone

C11H14O3S — CID 43801820

IUPAC2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSCCO
InChIInChI=1S/C11H14O3S/c1-14-11-5-3-2-4-9(11)10(13)8-15-7-6-12/h2-5,12H,6-8H2,1H3
InChIKeyRKVWZKQZGTZOSX-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.60
Rot. Bonds6

About 2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone

2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone (PubChem CID 43801820) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone
PubChem CID43801820
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSCCO
InChIInChI=1S/C11H14O3S/c1-14-11-5-3-2-4-9(11)10(13)8-15-7-6-12/h2-5,12H,6-8H2,1H3
InChIKeyRKVWZKQZGTZOSX-UHFFFAOYSA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 66125952
2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone
CID 43218473
[2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate
CID 91667335
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
1-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62765201
2-fluoro-1-(2-methoxyphenyl)ethanone
CID 11816076
1-(2-methoxyphenyl)-2-(5-methylpyrimidin-2-yl)sulfanylethanone
CID 60778727
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
1-(2-methoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2340789
1-(2-methoxyphenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801560
3-amino-1-(2-methoxyphenyl)-3-methylbutan-1-one
CID 116581224

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone (CID 43801820) is 2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)CSCCO.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone?
The InChIKey is RKVWZKQZGTZOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-14-11-5-3-2-4-9(11)10(13)8-15-7-6-12/h2-5,12H,6-8H2,1H3.
What are the key properties of 2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone?
2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone has a molecular weight of 226.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 43801820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).