dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide

C30H29BOS — CID 18982348

IUPACdimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide
SMILESC#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C[S+](C)CC(=O)c1ccccc1
InChIInChI=1S/C20H16B.C10H13OS/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-12(2)8-10(11)9-6-4-3-5-7-9/h1,3-17H;3-7H,8H2,1-2H3/q-1;+1
InChIKeyMPASOKUZFHABEY-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.08
Rot. Bonds6

About dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide

dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide (PubChem CID 18982348) has the molecular formula C30H29BOS and a molecular weight of 448.44 g/mol. Its IUPAC name is dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide.

Molecular Properties

Compound Namedimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide
PubChem CID18982348
Molecular FormulaC30H29BOS
Molecular Weight448.44 g/mol
Exact Mass448.20
IUPAC Namedimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide
SMILESC#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C[S+](C)CC(=O)c1ccccc1
InChIInChI=1S/C20H16B.C10H13OS/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-12(2)8-10(11)9-6-4-3-5-7-9/h1,3-17H;3-7H,8H2,1-2H3/q-1;+1
InChIKeyMPASOKUZFHABEY-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl(phenacyl)sulfanium tetrafluoroborate
CID 2737123
[2-[4-[4-(2-dimethylsulfonioacetyl)phenyl]phenyl]-2-oxoethyl]-dimethylsulfanium
CID 3251030
(2-anthracen-2-yl-2-oxoethyl)-dimethylsulfanium
CID 58905985
benzene;2-hydroxy-1-phenylethanone
CID 174663024
[2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium
CID 59664419
[2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium
CID 20792439
[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide
CID 87971438
azane;2-hydroxy-1-phenylethanone
CID 161228887
1-phenyl(111C)propan-1-one
CID 11159350
[2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide
CID 158433044
bis(4-methylphenyl)-phenacylsulfanium
CID 86158777
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107

Frequently Asked Questions

What is the IUPAC name of dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide?
The IUPAC name of dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide (CID 18982348) is dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide.
What is the SMILES notation for dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide?
The canonical SMILES for dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide is C#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C[S+](C)CC(=O)c1ccccc1.
What is the InChIKey of dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide?
The InChIKey is MPASOKUZFHABEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16B.C10H13OS/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-12(2)8-10(11)9-6-4-3-5-7-9/h1,3-17H;3-7H,8H2,1-2H3/q-1;+1.
What are the key properties of dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide?
dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide has a molecular weight of 448.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenacyl)sulfanium;ethynyl(triphenyl)boranuide is sourced from PubChem (CID 18982348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).