1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone

C11H14O3S — CID 66128094

IUPAC1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
SMILESO=C(CSCCCO)c1ccc(O)cc1
InChIInChI=1S/C11H14O3S/c12-6-1-7-15-8-11(14)9-2-4-10(13)5-3-9/h2-5,12-13H,1,6-8H2
InChIKeyPTAPUUMIYQLYCH-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.69
Rot. Bonds6

About 1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone

1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone (PubChem CID 66128094) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
PubChem CID66128094
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
SMILESO=C(CSCCCO)c1ccc(O)cc1
InChIInChI=1S/C11H14O3S/c12-6-1-7-15-8-11(14)9-2-4-10(13)5-3-9/h2-5,12-13H,1,6-8H2
InChIKeyPTAPUUMIYQLYCH-UHFFFAOYSA-N
XLogP1.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone?
The IUPAC name of 1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone (CID 66128094) is 1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone?
The canonical SMILES for 1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone is O=C(CSCCCO)c1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone?
The InChIKey is PTAPUUMIYQLYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c12-6-1-7-15-8-11(14)9-2-4-10(13)5-3-9/h2-5,12-13H,1,6-8H2.
What are the key properties of 1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone?
1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone has a molecular weight of 226.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone is sourced from PubChem (CID 66128094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).