1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone

C20H32O3S — CID 3040872

IUPAC1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone
SMILESCCCCCCCCCCCCSc1ccc(C(=O)C(O)O)cc1
InChIInChI=1S/C20H32O3S/c1-2-3-4-5-6-7-8-9-10-11-16-24-18-14-12-17(13-15-18)19(21)20(22)23/h12-15,20,22-23H,2-11,16H2,1H3
InChIKeyXITHMHYINXFXJY-UHFFFAOYSA-N
MW352.54 g/mol
LogP5.19
Rot. Bonds14

About 1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone

1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone (PubChem CID 3040872) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is 1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone.

Molecular Properties

Compound Name1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone
PubChem CID3040872
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Name1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone
SMILESCCCCCCCCCCCCSc1ccc(C(=O)C(O)O)cc1
InChIInChI=1S/C20H32O3S/c1-2-3-4-5-6-7-8-9-10-11-16-24-18-14-12-17(13-15-18)19(21)20(22)23/h12-15,20,22-23H,2-11,16H2,1H3
InChIKeyXITHMHYINXFXJY-UHFFFAOYSA-N
XLogP5.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1-Hydroxy-2-oxo-2-phenylethyl)thio]acetic acid
CID 4315584
4-(Hexadecylthio)benzoic acid
CID 5073802
[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-(propylthio)phenyl)-
CID 3040868
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 1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone?
The IUPAC name of 1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone (CID 3040872) is 1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone.
What is the SMILES notation for 1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone?
The canonical SMILES for 1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone is CCCCCCCCCCCCSc1ccc(C(=O)C(O)O)cc1.
What is the InChIKey of 1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone?
The InChIKey is XITHMHYINXFXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3S/c1-2-3-4-5-6-7-8-9-10-11-16-24-18-14-12-17(13-15-18)19(21)20(22)23/h12-15,20,22-23H,2-11,16H2,1H3.
What are the key properties of 1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone?
1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone has a molecular weight of 352.54 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecylsulfanylphenyl)-2,2-dihydroxyethanone is sourced from PubChem (CID 3040872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).