S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate

C14H20O5S — CID 171876182

IUPACS-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCOc1ccc(C(O)C(O)CCSC(C)=O)cc1OC
InChIInChI=1S/C14H20O5S/c1-9(15)20-7-6-11(16)14(17)10-4-5-12(18-2)13(8-10)19-3/h4-5,8,11,14,16-17H,6-7H2,1-3H3
InChIKeySMNXIRGLJCEWJV-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.77
Rot. Bonds7

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

S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876182) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876182
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC NameS-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCOc1ccc(C(O)C(O)CCSC(C)=O)cc1OC
InChIInChI=1S/C14H20O5S/c1-9(15)20-7-6-11(16)14(17)10-4-5-12(18-2)13(8-10)19-3/h4-5,8,11,14,16-17H,6-7H2,1-3H3
InChIKeySMNXIRGLJCEWJV-UHFFFAOYSA-N
XLogP1.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid
CID 171876835
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[3,4-dihydroxy-4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]butyl] ethanethioate
CID 171876774
S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate
CID 171875809
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876075
S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
CID 171876094
S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876930
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609

Frequently Asked Questions

What is the IUPAC name of S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171876182) is S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate is COc1ccc(C(O)C(O)CCSC(C)=O)cc1OC.
What is the InChIKey of S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is SMNXIRGLJCEWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-9(15)20-7-6-11(16)14(17)10-4-5-12(18-2)13(8-10)19-3/h4-5,8,11,14,16-17H,6-7H2,1-3H3.
What are the key properties of S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 300.38 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).