O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate

C17H16O3S — CID 91216363

IUPACO-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate
SMILESCC(=S)OCc1ccc(C=Cc2cc(O)ccc2O)cc1
InChIInChI=1S/C17H16O3S/c1-12(21)20-11-14-4-2-13(3-5-14)6-7-15-10-16(18)8-9-17(15)19/h2-10,18-19H,11H2,1H3
InChIKeyIFRHVKLCUGJYAY-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.13
Rot. Bonds4

About O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate

O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate (PubChem CID 91216363) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameO-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate
PubChem CID91216363
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC NameO-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate
SMILESCC(=S)OCc1ccc(C=Cc2cc(O)ccc2O)cc1
InChIInChI=1S/C17H16O3S/c1-12(21)20-11-14-4-2-13(3-5-14)6-7-15-10-16(18)8-9-17(15)19/h2-10,18-19H,11H2,1H3
InChIKeyIFRHVKLCUGJYAY-UHFFFAOYSA-N
XLogP4.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-phenylethenyl)benzene-1,4-diol
CID 54196246
methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
CID 5468975
2-[(E)-but-1-enyl]benzene-1,4-diol
CID 19910488
5-[2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 1347
O-benzyl ethanethioate;hydrochloride
CID 140957923
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
4-[2-(4-hydroxyphenyl)ethenyl]benzene-1,2-diol
CID 54294164
O-(pyridin-4-ylmethyl) ethanethioate
CID 75412608
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169472876
(1E,6E)-1-(2,5-dihydroxyphenyl)-7-(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 155518714
2-[(Z)-3-methylbut-1-enyl]benzene-1,4-diol
CID 145071373

Frequently Asked Questions

What is the IUPAC name of O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate?
The IUPAC name of O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate (CID 91216363) is O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate.
What is the SMILES notation for O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate?
The canonical SMILES for O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate is CC(=S)OCc1ccc(C=Cc2cc(O)ccc2O)cc1.
What is the InChIKey of O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate?
The InChIKey is IFRHVKLCUGJYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-12(21)20-11-14-4-2-13(3-5-14)6-7-15-10-16(18)8-9-17(15)19/h2-10,18-19H,11H2,1H3.
What are the key properties of O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate?
O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate has a molecular weight of 300.38 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 91216363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).