S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate

C13H18O4S — CID 171875507

IUPACS-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
SMILESCOc1ccccc1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C13H18O4S/c1-9(14)18-8-7-11(15)13(16)10-5-3-4-6-12(10)17-2/h3-6,11,13,15-16H,7-8H2,1-2H3
InChIKeyJACIPAGFNQXFME-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.76
Rot. Bonds6

About S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate

S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate (PubChem CID 171875507) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
PubChem CID171875507
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC NameS-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
SMILESCOc1ccccc1C(O)C(O)CCSC(C)=O
InChIInChI=1S/C13H18O4S/c1-9(14)18-8-7-11(15)13(16)10-5-3-4-6-12(10)17-2/h3-6,11,13,15-16H,7-8H2,1-2H3
InChIKeyJACIPAGFNQXFME-UHFFFAOYSA-N
XLogP1.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate
CID 171876456
S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875780
S-[4-(2-acetamidophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876371
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923
S-[4-(3-acetyl-2-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876210
S-[3-(2-chloro-3-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823162
S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
CID 171876774
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
CID 171876160
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[3,4-dihydroxy-4-[5-hydroxy-2-(trifluoromethoxy)phenyl]butyl] ethanethioate
CID 171876737
methyl 2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171876567

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate (CID 171875507) is S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate is COc1ccccc1C(O)C(O)CCSC(C)=O.
What is the InChIKey of S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate?
The InChIKey is JACIPAGFNQXFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9(14)18-8-7-11(15)13(16)10-5-3-4-6-12(10)17-2/h3-6,11,13,15-16H,7-8H2,1-2H3.
What are the key properties of S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate?
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate has a molecular weight of 270.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate is sourced from PubChem (CID 171875507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).