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

C13H16BrNO2S — CID 66445559

IUPAC2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1ccccc1Br
InChIInChI=1S/C13H16BrNO2S/c14-12-4-2-1-3-10(12)8-15-5-6-18-9-11(15)7-13(16)17/h1-4,11H,5-9H2,(H,16,17)
InChIKeyVHAZNPAQYFCTDY-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.84
Rot. Bonds4

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

2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66445559) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid
PubChem CID66445559
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1Cc1ccccc1Br
InChIInChI=1S/C13H16BrNO2S/c14-12-4-2-1-3-10(12)8-15-5-6-18-9-11(15)7-13(16)17/h1-4,11H,5-9H2,(H,16,17)
InChIKeyVHAZNPAQYFCTDY-UHFFFAOYSA-N
XLogP2.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid (CID 66445559) is 2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1Cc1ccccc1Br.
What is the InChIKey of 2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is VHAZNPAQYFCTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-12-4-2-1-3-10(12)8-15-5-6-18-9-11(15)7-13(16)17/h1-4,11H,5-9H2,(H,16,17).
What are the key properties of 2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 330.25 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromophenyl)methyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).