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

C13H13BrFNO3S — CID 107949323

IUPAC2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFNO3S/c14-10-3-1-2-9(12(10)15)13(19)16-4-5-20-7-8(16)6-11(17)18/h1-3,8H,4-7H2,(H,17,18)
InChIKeyNPWPDDZSZNAHLD-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.62
Rot. Bonds3

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

2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 107949323) has the molecular formula C13H13BrFNO3S and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID107949323
Molecular FormulaC13H13BrFNO3S
Molecular Weight362.22 g/mol
Exact Mass360.98
IUPAC Name2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(Br)c1F
InChIInChI=1S/C13H13BrFNO3S/c14-10-3-1-2-9(12(10)15)13(19)16-4-5-20-7-8(16)6-11(17)18/h1-3,8H,4-7H2,(H,17,18)
InChIKeyNPWPDDZSZNAHLD-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid (CID 107949323) is 2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1cccc(Br)c1F.
What is the InChIKey of 2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is NPWPDDZSZNAHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3S/c14-10-3-1-2-9(12(10)15)13(19)16-4-5-20-7-8(16)6-11(17)18/h1-3,8H,4-7H2,(H,17,18).
What are the key properties of 2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 362.22 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 107949323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).