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

C13H15NO5S — CID 107702692

IUPAC2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C13H15NO5S/c15-10-3-8(4-11(16)6-10)13(19)14-1-2-20-7-9(14)5-12(17)18/h3-4,6,9,15-16H,1-2,5,7H2,(H,17,18)
InChIKeyJOIUJUVCYHIGKY-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.13
Rot. Bonds3

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

2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 107702692) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
PubChem CID107702692
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C13H15NO5S/c15-10-3-8(4-11(16)6-10)13(19)14-1-2-20-7-9(14)5-12(17)18/h3-4,6,9,15-16H,1-2,5,7H2,(H,17,18)
InChIKeyJOIUJUVCYHIGKY-UHFFFAOYSA-N
XLogP1.13
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3,5-dibromobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107971553
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-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
2-[4-[4-(phenoxymethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210867
2-[4-(4-phenylmethoxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 119210082
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445236
2-[4-[3-(sulfamoylmethyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210932
2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211050
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-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid (CID 107702692) is 2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of 2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is JOIUJUVCYHIGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-10-3-8(4-11(16)6-10)13(19)14-1-2-20-7-9(14)5-12(17)18/h3-4,6,9,15-16H,1-2,5,7H2,(H,17,18).
What are the key properties of 2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 297.33 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 107702692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).