2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid

C13H16O5S — CID 170822237

IUPAC2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
SMILESCC(=O)SCC(O)C(O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-8(14)19-7-11(15)13(18)10-4-2-9(3-5-10)6-12(16)17/h2-5,11,13,15,18H,6-7H2,1H3,(H,16,17)
InChIKeySDDIZJMHIKBDTD-UHFFFAOYSA-N
MW284.33 g/mol
LogP0.99
Rot. Bonds6

About 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid

2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid (PubChem CID 170822237) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
PubChem CID170822237
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
SMILESCC(=O)SCC(O)C(O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H16O5S/c1-8(14)19-7-11(15)13(18)10-4-2-9(3-5-10)6-12(16)17/h2-5,11,13,15,18H,6-7H2,1H3,(H,16,17)
InChIKeySDDIZJMHIKBDTD-UHFFFAOYSA-N
XLogP0.99
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
CID 170822795
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170822474
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid
CID 171862336
S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822954
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822292
S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate
CID 170823192
2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170826324

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid (CID 170822237) is 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid is CC(=O)SCC(O)C(O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid?
The InChIKey is SDDIZJMHIKBDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-8(14)19-7-11(15)13(18)10-4-2-9(3-5-10)6-12(16)17/h2-5,11,13,15,18H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid?
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid has a molecular weight of 284.33 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid is sourced from PubChem (CID 170822237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).