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

C10H14IN3O3S2 — CID 136971400

IUPAC4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H14IN3O3S2/c1-2-19(16,17)7-5-18-4-3-14(7)9-8(11)10(15)13-6-12-9/h6-7H,2-5H2,1H3,(H,12,13,15)
InChIKeySVPLOCJVYVIRAW-UHFFFAOYSA-N
MW415.28 g/mol
LogP0.69
Rot. Bonds3

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

4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971400) has the molecular formula C10H14IN3O3S2 and a molecular weight of 415.28 g/mol. Its IUPAC name is 4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136971400
Molecular FormulaC10H14IN3O3S2
Molecular Weight415.28 g/mol
Exact Mass414.95
IUPAC Name4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H14IN3O3S2/c1-2-19(16,17)7-5-18-4-3-14(7)9-8(11)10(15)13-6-12-9/h6-7H,2-5H2,1H3,(H,12,13,15)
InChIKeySVPLOCJVYVIRAW-UHFFFAOYSA-N
XLogP0.69
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 50.69
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 4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one (CID 136971400) is 4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one is CCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is SVPLOCJVYVIRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O3S2/c1-2-19(16,17)7-5-18-4-3-14(7)9-8(11)10(15)13-6-12-9/h6-7H,2-5H2,1H3,(H,12,13,15).
What are the key properties of 4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one?
4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 415.28 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).