tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate

C12H15Cl2N3O2S — CID 118464459

IUPACtert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2nc(Cl)ncc2Cl)C1
InChIInChI=1S/C12H15Cl2N3O2S/c1-12(2,3)19-11(18)17-5-7(6-17)20-9-8(13)4-15-10(14)16-9/h4,7H,5-6H2,1-3H3
InChIKeyWSILSAWMGQENAR-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate

tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate (PubChem CID 118464459) has the molecular formula C12H15Cl2N3O2S and a molecular weight of 336.24 g/mol. Its IUPAC name is tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
PubChem CID118464459
Molecular FormulaC12H15Cl2N3O2S
Molecular Weight336.24 g/mol
Exact Mass335.03
IUPAC Nametert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Sc2nc(Cl)ncc2Cl)C1
InChIInChI=1S/C12H15Cl2N3O2S/c1-12(2,3)19-11(18)17-5-7(6-17)20-9-8(13)4-15-10(14)16-9/h4,7H,5-6H2,1-3H3
InChIKeyWSILSAWMGQENAR-UHFFFAOYSA-N
XLogP3.49
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate (CID 118464459) is tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Sc2nc(Cl)ncc2Cl)C1.
What is the InChIKey of tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate?
The InChIKey is WSILSAWMGQENAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O2S/c1-12(2,3)19-11(18)17-5-7(6-17)20-9-8(13)4-15-10(14)16-9/h4,7H,5-6H2,1-3H3.
What are the key properties of tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate?
tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate has a molecular weight of 336.24 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,5-dichloropyrimidin-4-yl)sulfanylazetidine-1-carboxylate is sourced from PubChem (CID 118464459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).