dimethyl-(2-oxo-1-phenylpropyl)sulfanium

C11H15OS+ — CID 58905989

IUPACdimethyl-(2-oxo-1-phenylpropyl)sulfanium
SMILESCC(=O)C(c1ccccc1)[S+](C)C
InChIInChI=1S/C11H15OS/c1-9(12)11(13(2)3)10-7-5-4-6-8-10/h4-8,11H,1-3H3/q+1
InChIKeyISVHUTPIAAWUOW-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.19
Rot. Bonds3

About dimethyl-(2-oxo-1-phenylpropyl)sulfanium

dimethyl-(2-oxo-1-phenylpropyl)sulfanium (PubChem CID 58905989) has the molecular formula C11H15OS+ and a molecular weight of 195.31 g/mol. Its IUPAC name is dimethyl-(2-oxo-1-phenylpropyl)sulfanium.

Molecular Properties

Compound Namedimethyl-(2-oxo-1-phenylpropyl)sulfanium
PubChem CID58905989
Molecular FormulaC11H15OS+
Molecular Weight195.31 g/mol
Exact Mass195.08
IUPAC Namedimethyl-(2-oxo-1-phenylpropyl)sulfanium
SMILESCC(=O)C(c1ccccc1)[S+](C)C
InChIInChI=1S/C11H15OS/c1-9(12)11(13(2)3)10-7-5-4-6-8-10/h4-8,11H,1-3H3/q+1
InChIKeyISVHUTPIAAWUOW-UHFFFAOYSA-N
XLogP2.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dimethyl-(2-oxo-1-phenylpropyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium
CID 58905968
1-iodo-1-phenylpropan-2-one
CID 11322912
3-oxo-2-phenylbutanoyl chloride
CID 141413709
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
acetic acid;cumene
CID 172767405
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
(1S)-1-(methylamino)-1-phenylpropan-2-one
CID 59960222

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-oxo-1-phenylpropyl)sulfanium?
The IUPAC name of dimethyl-(2-oxo-1-phenylpropyl)sulfanium (CID 58905989) is dimethyl-(2-oxo-1-phenylpropyl)sulfanium.
What is the SMILES notation for dimethyl-(2-oxo-1-phenylpropyl)sulfanium?
The canonical SMILES for dimethyl-(2-oxo-1-phenylpropyl)sulfanium is CC(=O)C(c1ccccc1)[S+](C)C.
What is the InChIKey of dimethyl-(2-oxo-1-phenylpropyl)sulfanium?
The InChIKey is ISVHUTPIAAWUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15OS/c1-9(12)11(13(2)3)10-7-5-4-6-8-10/h4-8,11H,1-3H3/q+1.
What are the key properties of dimethyl-(2-oxo-1-phenylpropyl)sulfanium?
dimethyl-(2-oxo-1-phenylpropyl)sulfanium has a molecular weight of 195.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-oxo-1-phenylpropyl)sulfanium is sourced from PubChem (CID 58905989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).