2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid

C14H18BrNO2S — CID 66479716

IUPAC2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(CN2CCSCC2CC(=O)O)ccc1Br
InChIInChI=1S/C14H18BrNO2S/c1-10-6-11(2-3-13(10)15)8-16-4-5-19-9-12(16)7-14(17)18/h2-3,6,12H,4-5,7-9H2,1H3,(H,17,18)
InChIKeyVLULNNUEDWHQJT-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.15
Rot. Bonds4

About 2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid

2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66479716) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID66479716
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(CN2CCSCC2CC(=O)O)ccc1Br
InChIInChI=1S/C14H18BrNO2S/c1-10-6-11(2-3-13(10)15)8-16-4-5-19-9-12(16)7-14(17)18/h2-3,6,12H,4-5,7-9H2,1H3,(H,17,18)
InChIKeyVLULNNUEDWHQJT-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid (CID 66479716) is 2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid is Cc1cc(CN2CCSCC2CC(=O)O)ccc1Br.
What is the InChIKey of 2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is VLULNNUEDWHQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c1-10-6-11(2-3-13(10)15)8-16-4-5-19-9-12(16)7-14(17)18/h2-3,6,12H,4-5,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 344.27 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-3-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66479716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).