2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone

C11H14O3S — CID 3040868

IUPAC2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone
SMILESCCCSc1ccc(C(=O)C(O)O)cc1
InChIInChI=1S/C11H14O3S/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,11,13-14H,2,7H2,1H3
InChIKeyBHMPBFULZBFJGV-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.68
Rot. Bonds5

About 2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone

2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone (PubChem CID 3040868) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone
PubChem CID3040868
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone
SMILESCCCSc1ccc(C(=O)C(O)O)cc1
InChIInChI=1S/C11H14O3S/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,11,13-14H,2,7H2,1H3
InChIKeyBHMPBFULZBFJGV-UHFFFAOYSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
3-(4-Methylthiobenzoyl)propionic acid
CID 2063715
[(1-Hydroxy-2-oxo-2-phenylethyl)thio]acetic acid
CID 4315584
[4-(Methylthio)phenyl]glyoxylic acid
CID 15480749
Ethyl 4-thiomethylbenzoylformate
CID 2758911
2-(4-Butylsulfanylphenyl)-2-oxoacetic acid
CID 20303218
(4-Isopropylsulfanyl-phenyl)-oxo-acetic acid
CID 20303220
Benzeneacetic acid, 4-(ethylthio)-alpha-oxo-
CID 22315257
Ethanone, 2,2-dihydroxy-1-(4-(methylthio)phenyl)-
CID 3040866
Ethanone, 1-(4-(ethylthio)phenyl)-2,2-dihydroxy-
CID 3040867
Ethanone, 2,2-dihydroxy-1-(4-((1-methylethyl)thio)phenyl)-
CID 3040869
Ethanone, 1-(4-(butylthio)phenyl)-2,2-dihydroxy-
CID 3040870

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone?
The IUPAC name of 2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone (CID 3040868) is 2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone.
What is the SMILES notation for 2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone?
The canonical SMILES for 2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone is CCCSc1ccc(C(=O)C(O)O)cc1.
What is the InChIKey of 2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone?
The InChIKey is BHMPBFULZBFJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,11,13-14H,2,7H2,1H3.
What are the key properties of 2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone?
2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone has a molecular weight of 226.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-1-(4-propylsulfanylphenyl)ethanone is sourced from PubChem (CID 3040868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).