4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide

C9H12IN3O2S — CID 104843890

IUPAC4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1c1ncc(I)cn1
InChIInChI=1S/C9H12IN3O2S/c1-7-6-16(14,15)3-2-13(7)9-11-4-8(10)5-12-9/h4-5,7H,2-3,6H2,1H3
InChIKeyDJNGUHYAYPMEGC-UHFFFAOYSA-N
MW353.19 g/mol
LogP0.70
Rot. Bonds1

About 4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide

4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 104843890) has the molecular formula C9H12IN3O2S and a molecular weight of 353.19 g/mol. Its IUPAC name is 4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID104843890
Molecular FormulaC9H12IN3O2S
Molecular Weight353.19 g/mol
Exact Mass352.97
IUPAC Name4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide
SMILESCC1CS(=O)(=O)CCN1c1ncc(I)cn1
InChIInChI=1S/C9H12IN3O2S/c1-7-6-16(14,15)3-2-13(7)9-11-4-8(10)5-12-9/h4-5,7H,2-3,6H2,1H3
InChIKeyDJNGUHYAYPMEGC-UHFFFAOYSA-N
XLogP0.70
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide (CID 104843890) is 4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide is CC1CS(=O)(=O)CCN1c1ncc(I)cn1.
What is the InChIKey of 4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is DJNGUHYAYPMEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O2S/c1-7-6-16(14,15)3-2-13(7)9-11-4-8(10)5-12-9/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide?
4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 353.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodopyrimidin-2-yl)-3-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 104843890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).