methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium

C16H17OS+ — CID 58905968

IUPACmethyl-(2-oxo-1-phenylpropyl)-phenylsulfanium
SMILESCC(=O)C(c1ccccc1)[S+](C)c1ccccc1
InChIInChI=1S/C16H17OS/c1-13(17)16(14-9-5-3-6-10-14)18(2)15-11-7-4-8-12-15/h3-12,16H,1-2H3/q+1
InChIKeyOMMQTSRMRNCVHH-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.62
Rot. Bonds4

About methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium

methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium (PubChem CID 58905968) has the molecular formula C16H17OS+ and a molecular weight of 257.38 g/mol. Its IUPAC name is methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium.

Molecular Properties

Compound Namemethyl-(2-oxo-1-phenylpropyl)-phenylsulfanium
PubChem CID58905968
Molecular FormulaC16H17OS+
Molecular Weight257.38 g/mol
Exact Mass257.10
IUPAC Namemethyl-(2-oxo-1-phenylpropyl)-phenylsulfanium
SMILESCC(=O)C(c1ccccc1)[S+](C)c1ccccc1
InChIInChI=1S/C16H17OS/c1-13(17)16(14-9-5-3-6-10-14)18(2)15-11-7-4-8-12-15/h3-12,16H,1-2H3/q+1
InChIKeyOMMQTSRMRNCVHH-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-(2-oxo-1-phenylpropyl)sulfanium
CID 58905989
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
3-oxo-2-phenylbutanoyl chloride
CID 141413709
1-iodo-1-phenylpropan-2-one
CID 11322912
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
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(1S)-1-(methylamino)-1-phenylpropan-2-one
CID 59960222
(1R)-1-[ethyl(methyl)amino]-1-phenylpropan-2-one
CID 66831262

Frequently Asked Questions

What is the IUPAC name of methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium?
The IUPAC name of methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium (CID 58905968) is methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium.
What is the SMILES notation for methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium?
The canonical SMILES for methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium is CC(=O)C(c1ccccc1)[S+](C)c1ccccc1.
What is the InChIKey of methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium?
The InChIKey is OMMQTSRMRNCVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17OS/c1-13(17)16(14-9-5-3-6-10-14)18(2)15-11-7-4-8-12-15/h3-12,16H,1-2H3/q+1.
What are the key properties of methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium?
methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium has a molecular weight of 257.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-oxo-1-phenylpropyl)-phenylsulfanium is sourced from PubChem (CID 58905968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).