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

C9H12ClN3O3S2 — CID 136971397

IUPAC5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12ClN3O3S2/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)
InChIKeyULHKDSGYVATLJA-UHFFFAOYSA-N
MW309.80 g/mol
LogP0.35
Rot. Bonds2

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

5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one (PubChem CID 136971397) has the molecular formula C9H12ClN3O3S2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
PubChem CID136971397
Molecular FormulaC9H12ClN3O3S2
Molecular Weight309.80 g/mol
Exact Mass309.00
IUPAC Name5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12ClN3O3S2/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)
InChIKeyULHKDSGYVATLJA-UHFFFAOYSA-N
XLogP0.35
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-(2-methylsulfonylethylsulfanyl)-1H-pyrimidin-6-one
CID 114791250
5-chloro-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750485
5-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136865943
5-chloro-4-thiomorpholin-4-yl-1H-pyrimidin-6-one
CID 136970718
5-iodo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971398
5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971399
4-(3-ethylsulfonylthiomorpholin-4-yl)-5-iodo-1H-pyrimidin-6-one
CID 136971400
5-chloro-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971612
5-chloro-4-(2,2-dimethylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971627
5-chloro-4-(2-methylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136974228
5-chloro-4-(2-ethylsulfinylethylamino)-1H-pyrimidin-6-one
CID 136977288
5-bromo-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136990177

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one (CID 136971397) is 5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one is CS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The InChIKey is ULHKDSGYVATLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3S2/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-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one has a molecular weight of 309.80 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).