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

C12H16O3S — CID 66125952

IUPAC2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSCCCO
InChIInChI=1S/C12H16O3S/c1-15-12-6-3-2-5-10(12)11(14)9-16-8-4-7-13/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyJVJIKJUIEUTHGJ-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.99
Rot. Bonds7

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

2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone (PubChem CID 66125952) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone
PubChem CID66125952
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSCCCO
InChIInChI=1S/C12H16O3S/c1-15-12-6-3-2-5-10(12)11(14)9-16-8-4-7-13/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyJVJIKJUIEUTHGJ-UHFFFAOYSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.99
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-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 43801820
2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone
CID 43218473
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
[2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate
CID 91667335
1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66128941
1-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62765201
2-fluoro-1-(2-methoxyphenyl)ethanone
CID 11816076
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
2-[3-hydroxypropyl(propan-2-yl)amino]-1-(2-methoxyphenyl)ethanone
CID 62030923
1-(2-methoxyphenyl)undecan-1-one
CID 63411736
1-(2-methoxyphenyl)-2-(5-methylpyrimidin-2-yl)sulfanylethanone
CID 60778727
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone (CID 66125952) is 2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)CSCCCO.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone?
The InChIKey is JVJIKJUIEUTHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-15-12-6-3-2-5-10(12)11(14)9-16-8-4-7-13/h2-3,5-6,13H,4,7-9H2,1H3.
What are the key properties of 2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone?
2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone has a molecular weight of 240.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 66125952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).