5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one

C9H12IN3O3S2 — CID 136971398

IUPAC5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O3S2/c1-18(15,16)6-4-17-3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyAHPVGIDHVOFWAT-UHFFFAOYSA-N
MW401.25 g/mol
LogP0.30
Rot. Bonds2

About 5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one

5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one (PubChem CID 136971398) has the molecular formula C9H12IN3O3S2 and a molecular weight of 401.25 g/mol. Its IUPAC name is 5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
PubChem CID136971398
Molecular FormulaC9H12IN3O3S2
Molecular Weight401.25 g/mol
Exact Mass400.94
IUPAC Name5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H12IN3O3S2/c1-18(15,16)6-4-17-3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyAHPVGIDHVOFWAT-UHFFFAOYSA-N
XLogP0.30
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 50.30
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 5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one (CID 136971398) is 5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one is CS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The InChIKey is AHPVGIDHVOFWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O3S2/c1-18(15,16)6-4-17-3-2-13(6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one has a molecular weight of 401.25 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).