(2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium

C12H16BrOS+ — CID 87514807

IUPAC(2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium
SMILESC[S+](CCCc1ccccc1)CC(=O)Br
InChIInChI=1S/C12H16BrOS/c1-15(10-12(13)14)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3/q+1
InChIKeyRVAJNBYXQLUOFV-UHFFFAOYSA-N
MW288.23 g/mol
LogP2.79
Rot. Bonds6

About (2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium

(2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium (PubChem CID 87514807) has the molecular formula C12H16BrOS+ and a molecular weight of 288.23 g/mol. Its IUPAC name is (2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium.

Molecular Properties

Compound Name(2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium
PubChem CID87514807
Molecular FormulaC12H16BrOS+
Molecular Weight288.23 g/mol
Exact Mass287.01
IUPAC Name(2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium
SMILESC[S+](CCCc1ccccc1)CC(=O)Br
InChIInChI=1S/C12H16BrOS/c1-15(10-12(13)14)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3/q+1
InChIKeyRVAJNBYXQLUOFV-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,9-diphenylnonan-5-one
CID 23467830
butylbenzene;carbonic acid
CID 158278492
CID 159131095
CID 159131095
carbonic acid;pentylbenzene
CID 157127683
5-phenylpentan-2-one
CID 16701
1-methylalumanyl-7-phenylheptan-4-one
CID 173147112
trimethylsilyl 4-phenylbutanoate
CID 523833
4-phenylbutylbenzene
CID 141301927
(carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide
CID 162266552
methyl (E)-8-phenyloct-4-enoate
CID 167272629
1,4-bis(3-phenylpropyl)benzene
CID 59467322
hafnium;4-phenylbutylbenzene
CID 175889972

Frequently Asked Questions

What is the IUPAC name of (2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium?
The IUPAC name of (2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium (CID 87514807) is (2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium.
What is the SMILES notation for (2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium?
The canonical SMILES for (2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium is C[S+](CCCc1ccccc1)CC(=O)Br.
What is the InChIKey of (2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium?
The InChIKey is RVAJNBYXQLUOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrOS/c1-15(10-12(13)14)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3/q+1.
What are the key properties of (2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium?
(2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium has a molecular weight of 288.23 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2-oxoethyl)-methyl-(3-phenylpropyl)sulfanium is sourced from PubChem (CID 87514807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).