S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate

C14H18O5S — CID 171876075

IUPACS-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O5S/c1-9(15)20-7-4-11(16)14(17)10-2-3-12-13(8-10)19-6-5-18-12/h2-3,8,11,14,16-17H,4-7H2,1H3
InChIKeyKPJRXSBEVGHSFJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.52
Rot. Bonds5

About S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171876075) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171876075
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC NameS-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O5S/c1-9(15)20-7-4-11(16)14(17)10-2-3-12-13(8-10)19-6-5-18-12/h2-3,8,11,14,16-17H,4-7H2,1H3
InChIKeyKPJRXSBEVGHSFJ-UHFFFAOYSA-N
XLogP1.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.52
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

4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
CID 171893991
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876930
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroxypropanamide
CID 171868354
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622
S-[4-(4-amino-3-benzoylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876925
3-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1,2-diol
CID 171860717
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
S-[4-(4-chloroquinolin-6-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876651
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
CID 113422307
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400

Frequently Asked Questions

What is the IUPAC name of S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate (CID 171876075) is S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is KPJRXSBEVGHSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-9(15)20-7-4-11(16)14(17)10-2-3-12-13(8-10)19-6-5-18-12/h2-3,8,11,14,16-17H,4-7H2,1H3.
What are the key properties of S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 298.36 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171876075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).