2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone

C14H20O4S — CID 21162601

IUPAC2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone
SMILESCCCSCC(O)COc1ccccc1C(=O)CO
InChIInChI=1S/C14H20O4S/c1-2-7-19-10-11(16)9-18-14-6-4-3-5-12(14)13(17)8-15/h3-6,11,15-16H,2,7-10H2,1H3
InChIKeyBEWMNNINFIRDKW-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.74
Rot. Bonds9

About 2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone

2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone (PubChem CID 21162601) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone
PubChem CID21162601
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone
SMILESCCCSCC(O)COc1ccccc1C(=O)CO
InChIInChI=1S/C14H20O4S/c1-2-7-19-10-11(16)9-18-14-6-4-3-5-12(14)13(17)8-15/h3-6,11,15-16H,2,7-10H2,1H3
InChIKeyBEWMNNINFIRDKW-UHFFFAOYSA-N
XLogP1.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone
CID 21162592
1-[2-(3-butylsulfanyl-2-hydroxypropoxy)-6-hydroxyphenyl]ethanone
CID 70530852
2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
CID 141305923
1-[2-(2,2-difluoroethoxy)phenyl]propan-1-one
CID 60921638
1-[2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 16807424
ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
CID 125468371
1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol
CID 63659562
2-[2-(2-hydroxyacetyl)phenoxy]acetic acid
CID 23600039
1-[2-[(2R)-3-(diethylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353093
2-hydroxy-1-(2-prop-2-enoxyphenyl)ethanone
CID 19910773
1-[2-[(2S)-2-hydroxy-3-[[(2S)-2-hydroxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-propylamino]propoxy]phenyl]-3-phenylpropan-1-one
CID 76956070
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone?
The IUPAC name of 2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone (CID 21162601) is 2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone?
The canonical SMILES for 2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone is CCCSCC(O)COc1ccccc1C(=O)CO.
What is the InChIKey of 2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone?
The InChIKey is BEWMNNINFIRDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-2-7-19-10-11(16)9-18-14-6-4-3-5-12(14)13(17)8-15/h3-6,11,15-16H,2,7-10H2,1H3.
What are the key properties of 2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone?
2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone has a molecular weight of 284.38 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone is sourced from PubChem (CID 21162601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).