[2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide

C36H33BOS2 — CID 158433044

IUPAC[2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide
SMILESC[S+](C)CC(=O)c1cc2ccccc2s1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C12H13OS2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-15(2)8-10(13)12-7-9-5-3-4-6-11(9)14-12/h1-20H;3-7H,8H2,1-2H3/q-1;+1
InChIKeyHBWVCDQUPMOHBL-UHFFFAOYSA-N
MW556.61 g/mol
LogP6.03
Rot. Bonds7

About [2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide

[2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide (PubChem CID 158433044) has the molecular formula C36H33BOS2 and a molecular weight of 556.61 g/mol. Its IUPAC name is [2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide.

Molecular Properties

Compound Name[2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide
PubChem CID158433044
Molecular FormulaC36H33BOS2
Molecular Weight556.61 g/mol
Exact Mass556.21
IUPAC Name[2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide
SMILESC[S+](C)CC(=O)c1cc2ccccc2s1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C12H13OS2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-15(2)8-10(13)12-7-9-5-3-4-6-11(9)14-12/h1-20H;3-7H,8H2,1-2H3/q-1;+1
InChIKeyHBWVCDQUPMOHBL-UHFFFAOYSA-N
XLogP6.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzothiophen-2-yl)-2-oxoethyl]-tributylazanium;tetraphenylboranuide
CID 12014330
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
1,5-bis(1-benzothiophen-2-yl)pentane-1,5-dione
CID 11850792
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077
[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864
bis(1-benzothiophen-2-yl)methanone
CID 5330534
(Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid
CID 114910198
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
CID 142740243
1-(1-benzothiophen-2-yl)-3-(4-tert-butylphenyl)propane-1,3-dione
CID 89492280
1-(1-benzothiophen-2-yl)-4,4-dimethoxybutane-1,3-dione
CID 114910183
1-(1-benzothiophen-2-yl)-4-methylsulfonylbutan-1-one
CID 114965164

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide?
The IUPAC name of [2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide (CID 158433044) is [2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide.
What is the SMILES notation for [2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide?
The canonical SMILES for [2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide is C[S+](C)CC(=O)c1cc2ccccc2s1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide?
The InChIKey is HBWVCDQUPMOHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C12H13OS2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-15(2)8-10(13)12-7-9-5-3-4-6-11(9)14-12/h1-20H;3-7H,8H2,1-2H3/q-1;+1.
What are the key properties of [2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide?
[2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide has a molecular weight of 556.61 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzothiophen-2-yl)-2-oxoethyl]-dimethylsulfanium;tetraphenylboranuide is sourced from PubChem (CID 158433044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).