4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid

C13H16O6S — CID 170822538

IUPAC4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(O)C(O)CSC(C)=O
InChIInChI=1S/C13H16O6S/c1-7(14)20-6-10(15)12(16)9-4-3-8(13(17)18)5-11(9)19-2/h3-5,10,12,15-16H,6H2,1-2H3,(H,17,18)
InChIKeySQLBYLGTNAJFPU-UHFFFAOYSA-N
MW300.33 g/mol
LogP1.07
Rot. Bonds6

About 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid

4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid (PubChem CID 170822538) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
PubChem CID170822538
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(O)C(O)CSC(C)=O
InChIInChI=1S/C13H16O6S/c1-7(14)20-6-10(15)12(16)9-4-3-8(13(17)18)5-11(9)19-2/h3-5,10,12,15-16H,6H2,1-2H3,(H,17,18)
InChIKeySQLBYLGTNAJFPU-UHFFFAOYSA-N
XLogP1.07
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-azido-1,2-dihydroxybutyl)-3-methoxybenzoic acid
CID 171880069
S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823162
S-[2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propyl] ethanethioate
CID 170821864
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-5-aminobenzoic acid
CID 170822400
S-[3-(2-bromo-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823163
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822217
S-[3-(2-carbamoyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822606
S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822050
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
4-[amino(carboxy)methyl]-3-methoxybenzoic acid
CID 54421140

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid?
The IUPAC name of 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid (CID 170822538) is 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid?
The canonical SMILES for 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1C(O)C(O)CSC(C)=O.
What is the InChIKey of 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid?
The InChIKey is SQLBYLGTNAJFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6S/c1-7(14)20-6-10(15)12(16)9-4-3-8(13(17)18)5-11(9)19-2/h3-5,10,12,15-16H,6H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid?
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid has a molecular weight of 300.33 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid is sourced from PubChem (CID 170822538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).