[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium

C12H16BrO3S+ — CID 139752558

IUPAC[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium
SMILESO=C(C[S+](CCO)CCO)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrO3S/c13-11-3-1-10(2-4-11)12(16)9-17(7-5-14)8-6-15/h1-4,14-15H,5-9H2/q+1
InChIKeyDBDSGZMNYXWJQO-UHFFFAOYSA-N
MW320.23 g/mol
LogP1.23
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium

[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium (PubChem CID 139752558) has the molecular formula C12H16BrO3S+ and a molecular weight of 320.23 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium
PubChem CID139752558
Molecular FormulaC12H16BrO3S+
Molecular Weight320.23 g/mol
Exact Mass319.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium
SMILESO=C(C[S+](CCO)CCO)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrO3S/c13-11-3-1-10(2-4-11)12(16)9-17(7-5-14)8-6-15/h1-4,14-15H,5-9H2/q+1
InChIKeyDBDSGZMNYXWJQO-UHFFFAOYSA-N
XLogP1.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 51.23
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

bis(2-hydroxyethyl)-[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanium
CID 139752727
bis(2-hydroxyethyl)-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanium
CID 139752596
bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate
CID 139752879
1-[4-(4-bromophenyl)phenyl]-2-hydroxyethanone
CID 123191704
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220
bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139752849
1-(4-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
CID 25249702
1-(4-bromophenyl)-2-(tribromo-λ4-tellanyl)ethanone
CID 134926841
2-(bromoamino)-1-(4-bromophenyl)ethanone
CID 86670861
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889
1-(4-bromophenyl)-4-fluorobutan-1-one
CID 67476935
1-(4-bromophenyl)-3-methylbut-3-en-1-one
CID 79177133

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium (CID 139752558) is [2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium is O=C(C[S+](CCO)CCO)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium?
The InChIKey is DBDSGZMNYXWJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrO3S/c13-11-3-1-10(2-4-11)12(16)9-17(7-5-14)8-6-15/h1-4,14-15H,5-9H2/q+1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium?
[2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium has a molecular weight of 320.23 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium is sourced from PubChem (CID 139752558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).