2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one

C8H9IN2O2S2 — CID 79970767

IUPAC2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSCCS2)nc(O)c1I
InChIInChI=1S/C8H9IN2O2S2/c9-5-7(12)10-6(11-8(5)13)4-3-14-1-2-15-4/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyWBXFREPEZMCDFI-UHFFFAOYSA-N
MW356.21 g/mol
LogP1.60
Rot. Bonds1

About 2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one

2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 79970767) has the molecular formula C8H9IN2O2S2 and a molecular weight of 356.21 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
PubChem CID79970767
Molecular FormulaC8H9IN2O2S2
Molecular Weight356.21 g/mol
Exact Mass355.92
IUPAC Name2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSCCS2)nc(O)c1I
InChIInChI=1S/C8H9IN2O2S2/c9-5-7(12)10-6(11-8(5)13)4-3-14-1-2-15-4/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyWBXFREPEZMCDFI-UHFFFAOYSA-N
XLogP1.60
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 51.60
H-Bond Donors ≤ 52
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 2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one (CID 79970767) is 2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(C2CSCCS2)nc(O)c1I.
What is the InChIKey of 2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is WBXFREPEZMCDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O2S2/c9-5-7(12)10-6(11-8(5)13)4-3-14-1-2-15-4/h4H,1-3H2,(H2,10,11,12,13).
What are the key properties of 2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 356.21 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 79970767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).