4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine

C9H11ClFN3O2S2 — CID 79076010

IUPAC4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1c1nc(Cl)ncc1F
InChIInChI=1S/C9H11ClFN3O2S2/c1-18(15,16)7-5-17-3-2-14(7)8-6(11)4-12-9(10)13-8/h4,7H,2-3,5H2,1H3
InChIKeyDGRUDWMCUNDWER-UHFFFAOYSA-N
MW311.79 g/mol
LogP1.19
Rot. Bonds2

About 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine

4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine (PubChem CID 79076010) has the molecular formula C9H11ClFN3O2S2 and a molecular weight of 311.79 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine
PubChem CID79076010
Molecular FormulaC9H11ClFN3O2S2
Molecular Weight311.79 g/mol
Exact Mass311.00
IUPAC Name4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1c1nc(Cl)ncc1F
InChIInChI=1S/C9H11ClFN3O2S2/c1-18(15,16)7-5-17-3-2-14(7)8-6(11)4-12-9(10)13-8/h4,7H,2-3,5H2,1H3
InChIKeyDGRUDWMCUNDWER-UHFFFAOYSA-N
XLogP1.19
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine (CID 79076010) is 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine is CS(=O)(=O)C1CSCCN1c1nc(Cl)ncc1F.
What is the InChIKey of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine?
The InChIKey is DGRUDWMCUNDWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O2S2/c1-18(15,16)7-5-17-3-2-14(7)8-6(11)4-12-9(10)13-8/h4,7H,2-3,5H2,1H3.
What are the key properties of 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine?
4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine has a molecular weight of 311.79 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoropyrimidin-4-yl)-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 79076010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).