2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate

C9H17INO4S+ — CID 162508673

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate
SMILESO=C(CCI)OCC[NH+]1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16INO4S/c10-2-1-9(12)15-6-3-11-4-7-16(13,14)8-5-11/h1-8H2/p+1
InChIKeyDVOATMYNAYEKBE-UHFFFAOYSA-O
MW362.21 g/mol
LogP-1.33
Rot. Bonds5

About 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate

2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate (PubChem CID 162508673) has the molecular formula C9H17INO4S+ and a molecular weight of 362.21 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate
PubChem CID162508673
Molecular FormulaC9H17INO4S+
Molecular Weight362.21 g/mol
Exact Mass361.99
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate
SMILESO=C(CCI)OCC[NH+]1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16INO4S/c10-2-1-9(12)15-6-3-11-4-7-16(13,14)8-5-11/h1-8H2/p+1
InChIKeyDVOATMYNAYEKBE-UHFFFAOYSA-O
XLogP-1.33
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 5-1.33
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 2-iodoacetate
CID 162508088
2-piperazin-1-ium-1-ylethyl 3-iodopropanoate
CID 162508293
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate
CID 155649878
2-piperidin-1-ium-1-ylethyl 3-bromopropanoate
CID 162508067
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-phenylacetate
CID 162508919
2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate
CID 162509353
2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate
CID 168757856
butyl 3-iodopropanoate
CID 21163188
ethyl 3-iodopropanoate
CID 10911297
ethyl 3-(azetidin-1-ium-1-yl)propanoate
CID 40784863
iodo 3-iodopropanoate
CID 57144880
bis(2-aminoethyl) butanedioate
CID 12073124

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate (CID 162508673) is 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate is O=C(CCI)OCC[NH+]1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate?
The InChIKey is DVOATMYNAYEKBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16INO4S/c10-2-1-9(12)15-6-3-11-4-7-16(13,14)8-5-11/h1-8H2/p+1.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate?
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 3-iodopropanoate has a molecular weight of 362.21 g/mol, XLogP of -1.33, 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 3-iodopropanoate is sourced from PubChem (CID 162508673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).