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

C10H14ClN3O3S2 — CID 136971399

IUPAC5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H14ClN3O3S2/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)
InChIKeySKYJNUZVLREQRZ-UHFFFAOYSA-N
MW323.83 g/mol
LogP0.74
Rot. Bonds3

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

5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one (PubChem CID 136971399) has the molecular formula C10H14ClN3O3S2 and a molecular weight of 323.83 g/mol. Its IUPAC name is 5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
PubChem CID136971399
Molecular FormulaC10H14ClN3O3S2
Molecular Weight323.83 g/mol
Exact Mass323.02
IUPAC Name5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H14ClN3O3S2/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)
InChIKeySKYJNUZVLREQRZ-UHFFFAOYSA-N
XLogP0.74
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one (CID 136971399) is 5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one is CCS(=O)(=O)C1CSCCN1c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
The InChIKey is SKYJNUZVLREQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S2/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 5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one?
5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one has a molecular weight of 323.83 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-ethylsulfonylthiomorpholin-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).