ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate

C13H18O5S — CID 170821085

IUPACethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C13H18O5S/c1-2-17-12(15)7-18-10-5-3-9(4-6-10)13(16)11(14)8-19/h3-6,11,13-14,16,19H,2,7-8H2,1H3
InChIKeyBFPDUEWLSWVHHD-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.95
Rot. Bonds7

About ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate

ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate (PubChem CID 170821085) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate
PubChem CID170821085
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Nameethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C13H18O5S/c1-2-17-12(15)7-18-10-5-3-9(4-6-10)13(16)11(14)8-19/h3-6,11,13-14,16,19H,2,7-8H2,1H3
InChIKeyBFPDUEWLSWVHHD-UHFFFAOYSA-N
XLogP0.95
TPSA75.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate 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

ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenoxy]acetate
CID 170831267
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820737
ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170821025
ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate
CID 173354706
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
CID 46739273
ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate
CID 14536972
ethyl 2-[4-[2-sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanethioyl]phenoxy]acetate
CID 71737438
2-[4-(4-amino-1,2-dihydroxy-4-oxobutyl)phenoxy]acetic acid
CID 171899789
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate (CID 170821085) is ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate is CCOC(=O)COc1ccc(C(O)C(O)CS)cc1.
What is the InChIKey of ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate?
The InChIKey is BFPDUEWLSWVHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-2-17-12(15)7-18-10-5-3-9(4-6-10)13(16)11(14)8-19/h3-6,11,13-14,16,19H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate?
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate has a molecular weight of 286.35 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate is sourced from PubChem (CID 170821085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).