2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate

C14H19BrNO4S+ — CID 162508919

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate
SMILESO=C(OCC[NH+]1CCS(=O)(=O)CC1)C(Br)c1ccccc1
InChIInChI=1S/C14H18BrNO4S/c15-13(12-4-2-1-3-5-12)14(17)20-9-6-16-7-10-21(18,19)11-8-16/h1-5,13H,6-11H2/p+1
InChIKeyJCSUPDDAPOXVLP-UHFFFAOYSA-O
MW377.28 g/mol
LogP-0.02
Rot. Bonds5

About 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate

2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate (PubChem CID 162508919) has the molecular formula C14H19BrNO4S+ and a molecular weight of 377.28 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate
PubChem CID162508919
Molecular FormulaC14H19BrNO4S+
Molecular Weight377.28 g/mol
Exact Mass376.02
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate
SMILESO=C(OCC[NH+]1CCS(=O)(=O)CC1)C(Br)c1ccccc1
InChIInChI=1S/C14H18BrNO4S/c15-13(12-4-2-1-3-5-12)14(17)20-9-6-16-7-10-21(18,19)11-8-16/h1-5,13H,6-11H2/p+1
InChIKeyJCSUPDDAPOXVLP-UHFFFAOYSA-O
XLogP-0.02
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-2-phenylacetyl)oxyethyl-dimethylazanium chloride
CID 110193125
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
2-oxopropyl 2-bromo-2-phenylacetate
CID 102432807
2-bromo-2-phenylethaneperoxoic acid
CID 121326341
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate
CID 162508673
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate
CID 155649878
1-phenyl-2-(2-pyrrolidin-1-ium-1-ylethoxy)ethanol chloride
CID 13724
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
[(2E)-2-ethenylpenta-2,4-dienyl] 2-bromo-2-phenylacetate
CID 144668976
(2S)-2-bromo-2-phenylacetate
CID 7000043
(2S)-3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one
CID 94888789
3-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropan-1-one;hydrochloride
CID 86777183

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate (CID 162508919) is 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate is O=C(OCC[NH+]1CCS(=O)(=O)CC1)C(Br)c1ccccc1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate?
The InChIKey is JCSUPDDAPOXVLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18BrNO4S/c15-13(12-4-2-1-3-5-12)14(17)20-9-6-16-7-10-21(18,19)11-8-16/h1-5,13H,6-11H2/p+1.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate?
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate has a molecular weight of 377.28 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate is sourced from PubChem (CID 162508919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).