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

C13H18O4S — CID 170820737

IUPACethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C13H18O4S/c1-2-17-12(15)7-9-3-5-10(6-4-9)13(16)11(14)8-18/h3-6,11,13-14,16,18H,2,7-8H2,1H3
InChIKeyPKIQZYOVCZITPP-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.12
Rot. Bonds6

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

ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate (PubChem CID 170820737) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
PubChem CID170820737
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nameethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(O)C(O)CS)cc1
InChIInChI=1S/C13H18O4S/c1-2-17-12(15)7-9-3-5-10(6-4-9)13(16)11(14)8-18/h3-6,11,13-14,16,18H,2,7-8H2,1H3
InChIKeyPKIQZYOVCZITPP-UHFFFAOYSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(3-amino-1,2-dihydroxypropyl)phenyl]acetate
CID 170828878
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
CID 170822795
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate
CID 170830919
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate
CID 170821085
ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170821025
ethyl 2-[4-[(1R)-1-aminoethyl]phenyl]acetate;hydrochloride
CID 155291481
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
ethyl 2-phenylacetate
CID 7590
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate
CID 169487384
ethyl 2-phenylacetate;hydrate
CID 141257001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate (CID 170820737) is ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(O)C(O)CS)cc1.
What is the InChIKey of ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate?
The InChIKey is PKIQZYOVCZITPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-2-17-12(15)7-9-3-5-10(6-4-9)13(16)11(14)8-18/h3-6,11,13-14,16,18H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate?
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate has a molecular weight of 270.35 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate is sourced from PubChem (CID 170820737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).