2,3-dihydroxypropyl-ethyl-phenacylsulfanium

C13H19O3S+ — CID 23522374

IUPAC2,3-dihydroxypropyl-ethyl-phenacylsulfanium
SMILESCC[S+](CC(=O)c1ccccc1)CC(O)CO
InChIInChI=1S/C13H19O3S/c1-2-17(9-12(15)8-14)10-13(16)11-6-4-3-5-7-11/h3-7,12,14-15H,2,8-10H2,1H3/q+1
InChIKeySJTZGLLSCDQOEV-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.86
Rot. Bonds7

About 2,3-dihydroxypropyl-ethyl-phenacylsulfanium

2,3-dihydroxypropyl-ethyl-phenacylsulfanium (PubChem CID 23522374) has the molecular formula C13H19O3S+ and a molecular weight of 255.36 g/mol. Its IUPAC name is 2,3-dihydroxypropyl-ethyl-phenacylsulfanium.

Molecular Properties

Compound Name2,3-dihydroxypropyl-ethyl-phenacylsulfanium
PubChem CID23522374
Molecular FormulaC13H19O3S+
Molecular Weight255.36 g/mol
Exact Mass255.10
IUPAC Name2,3-dihydroxypropyl-ethyl-phenacylsulfanium
SMILESCC[S+](CC(=O)c1ccccc1)CC(O)CO
InChIInChI=1S/C13H19O3S/c1-2-17(9-12(15)8-14)10-13(16)11-6-4-3-5-7-11/h3-7,12,14-15H,2,8-10H2,1H3/q+1
InChIKeySJTZGLLSCDQOEV-UHFFFAOYSA-N
XLogP0.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutyl(phenacyl)sulfanium bromide
CID 10545452
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
dihexyl(phenacyl)sulfanium
CID 23522392
1-phenyl(111C)propan-1-one
CID 11159350
methyl benzoate;propane-1,2,3-triol
CID 141209730
tris(bis(3-hydroxypropyl)-phenacylsulfanium);tris(2,3-dihydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);tris(3-hydroxypropyl-methyl-phenacylsulfanium);tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);tris(trifluoromethanesulfonate)
CID 159413188
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
2-(3,4-dihydroxybutylideneamino)-1-phenylethanone
CID 57141172
4-(2,3-dihydroxypropylsulfanyl)-1-phenylbutan-1-one
CID 79671180

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl-ethyl-phenacylsulfanium?
The IUPAC name of 2,3-dihydroxypropyl-ethyl-phenacylsulfanium (CID 23522374) is 2,3-dihydroxypropyl-ethyl-phenacylsulfanium.
What is the SMILES notation for 2,3-dihydroxypropyl-ethyl-phenacylsulfanium?
The canonical SMILES for 2,3-dihydroxypropyl-ethyl-phenacylsulfanium is CC[S+](CC(=O)c1ccccc1)CC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl-ethyl-phenacylsulfanium?
The InChIKey is SJTZGLLSCDQOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O3S/c1-2-17(9-12(15)8-14)10-13(16)11-6-4-3-5-7-11/h3-7,12,14-15H,2,8-10H2,1H3/q+1.
What are the key properties of 2,3-dihydroxypropyl-ethyl-phenacylsulfanium?
2,3-dihydroxypropyl-ethyl-phenacylsulfanium has a molecular weight of 255.36 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl-ethyl-phenacylsulfanium is sourced from PubChem (CID 23522374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).