S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate

C14H19NO4S — CID 171876371

IUPACS-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)Nc1ccccc1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C14H19NO4S/c1-9(16)15-12-6-4-3-5-11(12)14(19)13(18)7-8-20-10(2)17/h3-6,13-14,18-19H,7-8H2,1-2H3,(H,15,16)
InChIKeyZWQHMNVEEPZJDE-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.71
Rot. Bonds6

About S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876371) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876371
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC NameS-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)Nc1ccccc1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C14H19NO4S/c1-9(16)15-12-6-4-3-5-11(12)14(19)13(18)7-8-20-10(2)17/h3-6,13-14,18-19H,7-8H2,1-2H3,(H,15,16)
InChIKeyZWQHMNVEEPZJDE-UHFFFAOYSA-N
XLogP1.71
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.71
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

N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide
CID 171890704
methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate
CID 171876456
S-[4-(6-acetamido-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876528
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
CID 171876160
S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
N-[2-(1-hydroxybutyl)phenyl]acetamide
CID 19836950
S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875619
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171876567
S-[4-(2-bromo-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876954
S-[4-(4-amino-2,3-dichlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875962
S-[4-(2-fluoro-5-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875420

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171876371) is S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)Nc1ccccc1C(O)C(O)CCSC(C)=O.
What is the InChIKey of S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is ZWQHMNVEEPZJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9(16)15-12-6-4-3-5-11(12)14(19)13(18)7-8-20-10(2)17/h3-6,13-14,18-19H,7-8H2,1-2H3,(H,15,16).
What are the key properties of S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 297.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).