2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid

C12H15NO5S — CID 170822400

IUPAC2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
SMILESCC(=O)SCC(O)C(O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-6(14)19-5-10(15)11(16)8-3-2-7(13)4-9(8)12(17)18/h2-4,10-11,15-16H,5,13H2,1H3,(H,17,18)
InChIKeyYWRHTJUAMHGXDS-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.64
Rot. Bonds5

About 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid

2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid (PubChem CID 170822400) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
PubChem CID170822400
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
SMILESCC(=O)SCC(O)C(O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-6(14)19-5-10(15)11(16)8-3-2-7(13)4-9(8)12(17)18/h2-4,10-11,15-16H,5,13H2,1H3,(H,17,18)
InChIKeyYWRHTJUAMHGXDS-UHFFFAOYSA-N
XLogP0.64
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-(2-amino-5-bromophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823031
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
3-(3-acetylsulfanyl-1,2-dihydroxypropyl)pyridine-4-carboxylic acid
CID 170822031
S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822606
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
CID 170822538
S-[3-(2,3-diaminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821597
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid?
The IUPAC name of 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid (CID 170822400) is 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid.
What is the SMILES notation for 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid?
The canonical SMILES for 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid is CC(=O)SCC(O)C(O)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid?
The InChIKey is YWRHTJUAMHGXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-6(14)19-5-10(15)11(16)8-3-2-7(13)4-9(8)12(17)18/h2-4,10-11,15-16H,5,13H2,1H3,(H,17,18).
What are the key properties of 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid?
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid is sourced from PubChem (CID 170822400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).