ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate

C13H14O2S — CID 169487384

IUPACethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#CCS)cc1
InChIInChI=1S/C13H14O2S/c1-2-15-13(14)10-12-7-5-11(6-8-12)4-3-9-16/h5-8,16H,2,9-10H2,1H3
InChIKeyPAEDEUJOZZLHNL-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.07
Rot. Bonds3

About ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate

ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate (PubChem CID 169487384) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate
PubChem CID169487384
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Nameethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#CCS)cc1
InChIInChI=1S/C13H14O2S/c1-2-15-13(14)10-12-7-5-11(6-8-12)4-3-9-16/h5-8,16H,2,9-10H2,1H3
InChIKeyPAEDEUJOZZLHNL-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate
CID 170468537
ethyl 2-phenylacetate
CID 7590
[4-(2-ethoxy-2-oxoethyl)phenyl]sulfanylphosphinothious acid
CID 141148187
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820737
CID 57459210
CID 57459210
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-2-yl)ethynyl]phenyl]acetate
CID 67579311
CID 58447889
CID 58447889

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate (CID 169487384) is ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate is CCOC(=O)Cc1ccc(C#CCS)cc1.
What is the InChIKey of ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate?
The InChIKey is PAEDEUJOZZLHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-2-15-13(14)10-12-7-5-11(6-8-12)4-3-9-16/h5-8,16H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate?
ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate has a molecular weight of 234.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate is sourced from PubChem (CID 169487384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).