4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine

C13H18BrNS — CID 115666563

IUPAC4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine
SMILESCCC1CN(Cc2cccc(Br)c2)CCS1
InChIInChI=1S/C13H18BrNS/c1-2-13-10-15(6-7-16-13)9-11-4-3-5-12(14)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeyVVWKCEVKBITPLX-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.78
Rot. Bonds3

About 4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine

4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine (PubChem CID 115666563) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine
PubChem CID115666563
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC Name4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine
SMILESCCC1CN(Cc2cccc(Br)c2)CCS1
InChIInChI=1S/C13H18BrNS/c1-2-13-10-15(6-7-16-13)9-11-4-3-5-12(14)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeyVVWKCEVKBITPLX-UHFFFAOYSA-N
XLogP3.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine?
The IUPAC name of 4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine (CID 115666563) is 4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine.
What is the SMILES notation for 4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine?
The canonical SMILES for 4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine is CCC1CN(Cc2cccc(Br)c2)CCS1.
What is the InChIKey of 4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine?
The InChIKey is VVWKCEVKBITPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-2-13-10-15(6-7-16-13)9-11-4-3-5-12(14)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3.
What are the key properties of 4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine?
4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine has a molecular weight of 300.26 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine is sourced from PubChem (CID 115666563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).