1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone

C9H9ClFN3OS — CID 118464496

IUPAC1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Sc2nc(Cl)ncc2F)C1
InChIInChI=1S/C9H9ClFN3OS/c1-5(15)14-3-6(4-14)16-8-7(11)2-12-9(10)13-8/h2,6H,3-4H2,1H3
InChIKeyIHKLJOYUCGPGCZ-UHFFFAOYSA-N
MW261.71 g/mol
LogP1.59
Rot. Bonds2

About 1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone

1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone (PubChem CID 118464496) has the molecular formula C9H9ClFN3OS and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone
PubChem CID118464496
Molecular FormulaC9H9ClFN3OS
Molecular Weight261.71 g/mol
Exact Mass261.01
IUPAC Name1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Sc2nc(Cl)ncc2F)C1
InChIInChI=1S/C9H9ClFN3OS/c1-5(15)14-3-6(4-14)16-8-7(11)2-12-9(10)13-8/h2,6H,3-4H2,1H3
InChIKeyIHKLJOYUCGPGCZ-UHFFFAOYSA-N
XLogP1.59
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone?
The IUPAC name of 1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone (CID 118464496) is 1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone is CC(=O)N1CC(Sc2nc(Cl)ncc2F)C1.
What is the InChIKey of 1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone?
The InChIKey is IHKLJOYUCGPGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN3OS/c1-5(15)14-3-6(4-14)16-8-7(11)2-12-9(10)13-8/h2,6H,3-4H2,1H3.
What are the key properties of 1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone?
1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone has a molecular weight of 261.71 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylazetidin-1-yl]ethanone is sourced from PubChem (CID 118464496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).