(2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

C12H14INO4S — CID 103522095

IUPAC(2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc(I)ccc1O
InChIInChI=1S/C12H14INO4S/c1-8-7-19(17,18)5-4-14(8)12(16)10-6-9(13)2-3-11(10)15/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyFXFKQONFISZDLL-UHFFFAOYSA-N
MW395.22 g/mol
LogP1.26
Rot. Bonds1

About (2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone

(2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 103522095) has the molecular formula C12H14INO4S and a molecular weight of 395.22 g/mol. Its IUPAC name is (2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID103522095
Molecular FormulaC12H14INO4S
Molecular Weight395.22 g/mol
Exact Mass394.97
IUPAC Name(2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC1CS(=O)(=O)CCN1C(=O)c1cc(I)ccc1O
InChIInChI=1S/C12H14INO4S/c1-8-7-19(17,18)5-4-14(8)12(16)10-6-9(13)2-3-11(10)15/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyFXFKQONFISZDLL-UHFFFAOYSA-N
XLogP1.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethylpiperidin-1-yl)-(2-hydroxy-5-iodophenyl)methanone
CID 103522096
(2-chloro-5-hydroxyphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 106502246
(2,4-dibromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103882913
(2,5-dimethylpiperidin-1-yl)-(2-hydroxy-5-iodophenyl)methanone
CID 103524349
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107036783
(5-amino-2-bromophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882272
(2-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102883333
(5-amino-2-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882268
(2-hydrazinyl-5-methylphenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102886399
furan-3-yl-[(3S)-3-methyl-1,1-dioxo-1,4-thiazinan-4-yl]methanone
CID 99816902
(4-aminophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 103811859
(2-amino-3-chlorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882245

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 103522095) is (2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC1CS(=O)(=O)CCN1C(=O)c1cc(I)ccc1O.
What is the InChIKey of (2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is FXFKQONFISZDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO4S/c1-8-7-19(17,18)5-4-14(8)12(16)10-6-9(13)2-3-11(10)15/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of (2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone?
(2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 395.22 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-iodophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 103522095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).