3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine

C13H18BrNS — CID 66228189

IUPAC3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine
SMILESCCC1CSC(C)C(c2ccc(Br)cc2)N1
InChIInChI=1S/C13H18BrNS/c1-3-12-8-16-9(2)13(15-12)10-4-6-11(14)7-5-10/h4-7,9,12-13,15H,3,8H2,1-2H3
InChIKeyDFFJDDHJISIHER-UHFFFAOYSA-N
MW300.27 g/mol
LogP3.99
Rot. Bonds2

About 3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine

3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine (PubChem CID 66228189) has the molecular formula C13H18BrNS and a molecular weight of 300.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine
PubChem CID66228189
Molecular FormulaC13H18BrNS
Molecular Weight300.27 g/mol
Exact Mass299.03
IUPAC Name3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine
SMILESCCC1CSC(C)C(c2ccc(Br)cc2)N1
InChIInChI=1S/C13H18BrNS/c1-3-12-8-16-9(2)13(15-12)10-4-6-11(14)7-5-10/h4-7,9,12-13,15H,3,8H2,1-2H3
InChIKeyDFFJDDHJISIHER-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine?
The IUPAC name of 3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine (CID 66228189) is 3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine.
What is the SMILES notation for 3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine?
The canonical SMILES for 3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine is CCC1CSC(C)C(c2ccc(Br)cc2)N1.
What is the InChIKey of 3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine?
The InChIKey is DFFJDDHJISIHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-3-12-8-16-9(2)13(15-12)10-4-6-11(14)7-5-10/h4-7,9,12-13,15H,3,8H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine?
3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine has a molecular weight of 300.27 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-ethyl-2-methylthiomorpholine is sourced from PubChem (CID 66228189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).