2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid

C13H13Br2NO3S — CID 107971553

IUPAC2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H13Br2NO3S/c14-9-3-8(4-10(15)5-9)13(19)16-1-2-20-7-11(16)6-12(17)18/h3-5,11H,1-2,6-7H2,(H,17,18)
InChIKeyRNKIGQCWGGZMSV-UHFFFAOYSA-N
MW423.13 g/mol
LogP3.24
Rot. Bonds3

About 2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid

2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 107971553) has the molecular formula C13H13Br2NO3S and a molecular weight of 423.13 g/mol. Its IUPAC name is 2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID107971553
Molecular FormulaC13H13Br2NO3S
Molecular Weight423.13 g/mol
Exact Mass420.90
IUPAC Name2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H13Br2NO3S/c14-9-3-8(4-10(15)5-9)13(19)16-1-2-20-7-11(16)6-12(17)18/h3-5,11H,1-2,6-7H2,(H,17,18)
InChIKeyRNKIGQCWGGZMSV-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.13
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 107702692
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445236
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid
CID 107971589
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210932
2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107949323
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-(4-butoxy-3-ethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210980
2-[4-(2-butan-2-yloxypyridine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520600
2-[4-[4-(3,3,3-trifluoropropyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520719

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid (CID 107971553) is 2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is RNKIGQCWGGZMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO3S/c14-9-3-8(4-10(15)5-9)13(19)16-1-2-20-7-11(16)6-12(17)18/h3-5,11H,1-2,6-7H2,(H,17,18).
What are the key properties of 2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 423.13 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 107971553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).