3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine

C10H14IN3O2S2 — CID 66376036

IUPAC3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1c1ncncc1I
InChIInChI=1S/C10H14IN3O2S2/c1-2-18(15,16)9-6-17-4-3-14(9)10-8(11)5-12-7-13-10/h5,7,9H,2-4,6H2,1H3
InChIKeyRYKUBAAVGDDWDN-UHFFFAOYSA-N
MW399.28 g/mol
LogP1.40
Rot. Bonds3

About 3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine

3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine (PubChem CID 66376036) has the molecular formula C10H14IN3O2S2 and a molecular weight of 399.28 g/mol. Its IUPAC name is 3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine.

Molecular Properties

Compound Name3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine
PubChem CID66376036
Molecular FormulaC10H14IN3O2S2
Molecular Weight399.28 g/mol
Exact Mass398.96
IUPAC Name3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1c1ncncc1I
InChIInChI=1S/C10H14IN3O2S2/c1-2-18(15,16)9-6-17-4-3-14(9)10-8(11)5-12-7-13-10/h5,7,9H,2-4,6H2,1H3
InChIKeyRYKUBAAVGDDWDN-UHFFFAOYSA-N
XLogP1.40
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylpyrimidin-4-amine
CID 80851039
4-(3-methylsulfonylthiomorpholin-4-yl)pyrimidin-5-amine
CID 79915838
4-(5-bromo-2-pyridinyl)-3-ethylsulfonylthiomorpholine
CID 66375651
6-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carbonitrile
CID 66377758
[6-(3-ethylsulfonylthiomorpholin-4-yl)-5-methyl-3-pyridinyl]methanol
CID 80628626
5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid
CID 66377186
[2-(3-ethylsulfonylthiomorpholin-4-yl)-3-pyridinyl]methanol
CID 66376741
4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine
CID 81035581
5-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-2-carbonitrile
CID 115487759
1-[5-(3-ethylsulfonylthiomorpholin-4-yl)-2-pyridinyl]propan-1-ol
CID 115940486
4-[3-(chloromethyl)-4,6-dimethyl-2-pyridinyl]-3-ethylsulfonylthiomorpholine
CID 66377521
N-[[2-(3-ethylsulfonylthiomorpholin-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 66377163

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine?
The IUPAC name of 3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine (CID 66376036) is 3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine.
What is the SMILES notation for 3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine?
The canonical SMILES for 3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine is CCS(=O)(=O)C1CSCCN1c1ncncc1I.
What is the InChIKey of 3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine?
The InChIKey is RYKUBAAVGDDWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2S2/c1-2-18(15,16)9-6-17-4-3-14(9)10-8(11)5-12-7-13-10/h5,7,9H,2-4,6H2,1H3.
What are the key properties of 3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine?
3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine has a molecular weight of 399.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-4-(5-iodopyrimidin-4-yl)thiomorpholine is sourced from PubChem (CID 66376036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).