S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate

C12H16O5S — CID 171875474

IUPACS-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(O)cccc1O
InChIInChI=1S/C12H16O5S/c1-7(13)18-6-5-10(16)12(17)11-8(14)3-2-4-9(11)15/h2-4,10,12,14-17H,5-6H2,1H3
InChIKeyODQPCQHJMVTGMZ-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.16
Rot. Bonds5

About S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875474) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875474
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC NameS-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1c(O)cccc1O
InChIInChI=1S/C12H16O5S/c1-7(13)18-6-5-10(16)12(17)11-8(14)3-2-4-9(11)15/h2-4,10,12,14-17H,5-6H2,1H3
InChIKeyODQPCQHJMVTGMZ-UHFFFAOYSA-N
XLogP1.16
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875450
S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875337
S-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875780
S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
N-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882639
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875352
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[3,4-dihydroxy-4-(2-methoxyphenyl)butyl] ethanethioate
CID 171875507
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate
CID 171875623

Frequently Asked Questions

What is the IUPAC name of S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875474) is S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate is CC(=O)SCCC(O)C(O)c1c(O)cccc1O.
What is the InChIKey of S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is ODQPCQHJMVTGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-7(13)18-6-5-10(16)12(17)11-8(14)3-2-4-9(11)15/h2-4,10,12,14-17H,5-6H2,1H3.
What are the key properties of S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 272.32 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).