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

C13H16INO4S — CID 146365973

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate
SMILESO=C(OCCN1CCS(=O)(=O)CC1)c1cccc(I)c1
InChIInChI=1S/C13H16INO4S/c14-12-3-1-2-11(10-12)13(16)19-7-4-15-5-8-20(17,18)9-6-15/h1-3,10H,4-9H2
InChIKeyPHCXBNCRDXUCQC-UHFFFAOYSA-N
MW409.25 g/mol
LogP1.18
Rot. Bonds4

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

2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate (PubChem CID 146365973) has the molecular formula C13H16INO4S and a molecular weight of 409.25 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate
PubChem CID146365973
Molecular FormulaC13H16INO4S
Molecular Weight409.25 g/mol
Exact Mass408.98
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate
SMILESO=C(OCCN1CCS(=O)(=O)CC1)c1cccc(I)c1
InChIInChI=1S/C13H16INO4S/c14-12-3-1-2-11(10-12)13(16)19-7-4-15-5-8-20(17,18)9-6-15/h1-3,10H,4-9H2
InChIKeyPHCXBNCRDXUCQC-UHFFFAOYSA-N
XLogP1.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate
CID 146365891
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
2-(4-acetylpiperazin-1-yl)ethyl 3-aminobenzoate
CID 54298045
bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium
CID 155784818
2-(4-methylpiperazin-1-yl)ethyl 3-amino-4-methylbenzoate
CID 82891746
2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl prop-2-enoate
CID 58283249
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 9H-thioxanthene-9-carboxylate
CID 58283471
(2-morpholin-4-yl-2-oxoethyl) 3-iodobenzoate
CID 2418496
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
3-(1,1-dioxo-1,4-thiazepan-4-yl)-1-phenylpropan-1-one
CID 113354769
3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate
CID 146430814

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate (CID 146365973) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate is O=C(OCCN1CCS(=O)(=O)CC1)c1cccc(I)c1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate?
The InChIKey is PHCXBNCRDXUCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO4S/c14-12-3-1-2-11(10-12)13(16)19-7-4-15-5-8-20(17,18)9-6-15/h1-3,10H,4-9H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate?
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate has a molecular weight of 409.25 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate is sourced from PubChem (CID 146365973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).