2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate

C13H15I2NO5S — CID 146365891

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate
SMILESO=C(OCCN1CCS(=O)(=O)CC1)c1cc(I)cc(I)c1O
InChIInChI=1S/C13H15I2NO5S/c14-9-7-10(12(17)11(15)8-9)13(18)21-4-1-16-2-5-22(19,20)6-3-16/h7-8,17H,1-6H2
InChIKeySNYYUCVUDQOFQE-UHFFFAOYSA-N
MW551.14 g/mol
LogP1.49
Rot. Bonds4

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate

2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate (PubChem CID 146365891) has the molecular formula C13H15I2NO5S and a molecular weight of 551.14 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate
PubChem CID146365891
Molecular FormulaC13H15I2NO5S
Molecular Weight551.14 g/mol
Exact Mass550.88
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate
SMILESO=C(OCCN1CCS(=O)(=O)CC1)c1cc(I)cc(I)c1O
InChIInChI=1S/C13H15I2NO5S/c14-9-7-10(12(17)11(15)8-9)13(18)21-4-1-16-2-5-22(19,20)6-3-16/h7-8,17H,1-6H2
InChIKeySNYYUCVUDQOFQE-UHFFFAOYSA-N
XLogP1.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.14
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate (CID 146365891) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate is O=C(OCCN1CCS(=O)(=O)CC1)c1cc(I)cc(I)c1O.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate?
The InChIKey is SNYYUCVUDQOFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15I2NO5S/c14-9-7-10(12(17)11(15)8-9)13(18)21-4-1-16-2-5-22(19,20)6-3-16/h7-8,17H,1-6H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate?
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate has a molecular weight of 551.14 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 2-hydroxy-3,5-diiodobenzoate is sourced from PubChem (CID 146365891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).