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

C8H15INO4S+ — CID 162508088

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate
SMILESO=C(CI)OCC[NH+]1CCS(=O)(=O)CC1
InChIInChI=1S/C8H14INO4S/c9-7-8(11)14-4-1-10-2-5-15(12,13)6-3-10/h1-7H2/p+1
InChIKeyUFJRFSDOBBOGFZ-UHFFFAOYSA-O
MW348.18 g/mol
LogP-1.72
Rot. Bonds4

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

2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate (PubChem CID 162508088) has the molecular formula C8H15INO4S+ and a molecular weight of 348.18 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate
PubChem CID162508088
Molecular FormulaC8H15INO4S+
Molecular Weight348.18 g/mol
Exact Mass347.98
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate
SMILESO=C(CI)OCC[NH+]1CCS(=O)(=O)CC1
InChIInChI=1S/C8H14INO4S/c9-7-8(11)14-4-1-10-2-5-15(12,13)6-3-10/h1-7H2/p+1
InChIKeyUFJRFSDOBBOGFZ-UHFFFAOYSA-O
XLogP-1.72
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate
CID 162508919
2-piperazin-1-ium-1-ylethyl 3-iodopropanoate
CID 162508293
2-piperidin-1-ium-1-ylethyl 3-bromopropanoate
CID 162508067
2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate
CID 162509353
2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate
CID 168757856
CID 162782195
CID 162782195
3,3,3-trifluoropropyl 3-(1,1-dioxothian-4-yl)propanoate
CID 163782800
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
3-methoxypropyl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
CID 58283303
2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate
CID 155784758

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate (CID 162508088) is 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate is O=C(CI)OCC[NH+]1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate?
The InChIKey is UFJRFSDOBBOGFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14INO4S/c9-7-8(11)14-4-1-10-2-5-15(12,13)6-3-10/h1-7H2/p+1.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate?
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate has a molecular weight of 348.18 g/mol, XLogP of -1.72, 4 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-iodoacetate is sourced from PubChem (CID 162508088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).