4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine

C14H18BrNO2S — CID 146173826

IUPAC4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine
SMILESBrc1cc(SC2CCOC2)cc(N2CCOCC2)c1
InChIInChI=1S/C14H18BrNO2S/c15-11-7-12(16-2-5-17-6-3-16)9-14(8-11)19-13-1-4-18-10-13/h7-9,13H,1-6,10H2
InChIKeyLYEVJODANQWRSZ-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.17
Rot. Bonds3

About 4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine

4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine (PubChem CID 146173826) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine.

Molecular Properties

Compound Name4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine
PubChem CID146173826
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine
SMILESBrc1cc(SC2CCOC2)cc(N2CCOCC2)c1
InChIInChI=1S/C14H18BrNO2S/c15-11-7-12(16-2-5-17-6-3-16)9-14(8-11)19-13-1-4-18-10-13/h7-9,13H,1-6,10H2
InChIKeyLYEVJODANQWRSZ-UHFFFAOYSA-N
XLogP3.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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5-bromo-3-morpholin-4-yl-1-(oxan-4-yl)pyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine?
The IUPAC name of 4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine (CID 146173826) is 4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine.
What is the SMILES notation for 4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine?
The canonical SMILES for 4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine is Brc1cc(SC2CCOC2)cc(N2CCOCC2)c1.
What is the InChIKey of 4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine?
The InChIKey is LYEVJODANQWRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-11-7-12(16-2-5-17-6-3-16)9-14(8-11)19-13-1-4-18-10-13/h7-9,13H,1-6,10H2.
What are the key properties of 4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine?
4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine has a molecular weight of 344.27 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(oxolan-3-ylsulfanyl)phenyl]morpholine is sourced from PubChem (CID 146173826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).