2-ethoxyethyl 2-phenylsulfanylpropanoate

C13H18O3S — CID 78832473

IUPAC2-ethoxyethyl 2-phenylsulfanylpropanoate
SMILESCCOCCOC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C13H18O3S/c1-3-15-9-10-16-13(14)11(2)17-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyKWOVHXWNTHMXPL-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.75
Rot. Bonds7

About 2-ethoxyethyl 2-phenylsulfanylpropanoate

2-ethoxyethyl 2-phenylsulfanylpropanoate (PubChem CID 78832473) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-ethoxyethyl 2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name2-ethoxyethyl 2-phenylsulfanylpropanoate
PubChem CID78832473
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-ethoxyethyl 2-phenylsulfanylpropanoate
SMILESCCOCCOC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C13H18O3S/c1-3-15-9-10-16-13(14)11(2)17-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyKWOVHXWNTHMXPL-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-2-phenylsulfanylpropanamide
CID 3584948
2-ethoxyethyl 2-amino-2-phenylacetate
CID 61278418
2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid
CID 82365852
2-ethoxyethyl (3R)-3-amino-2-hydroxy-3-phenylpropanoate
CID 69049238
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
CID 7806485
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806735
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806754
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
(2S)-N,N-diethyl-2-phenylsulfanylpropanamide
CID 39073889
(2S)-N-ethyl-2-phenylsulfanylpropanamide
CID 875325

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-phenylsulfanylpropanoate?
The IUPAC name of 2-ethoxyethyl 2-phenylsulfanylpropanoate (CID 78832473) is 2-ethoxyethyl 2-phenylsulfanylpropanoate.
What is the SMILES notation for 2-ethoxyethyl 2-phenylsulfanylpropanoate?
The canonical SMILES for 2-ethoxyethyl 2-phenylsulfanylpropanoate is CCOCCOC(=O)C(C)Sc1ccccc1.
What is the InChIKey of 2-ethoxyethyl 2-phenylsulfanylpropanoate?
The InChIKey is KWOVHXWNTHMXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-15-9-10-16-13(14)11(2)17-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2-phenylsulfanylpropanoate?
2-ethoxyethyl 2-phenylsulfanylpropanoate has a molecular weight of 254.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-phenylsulfanylpropanoate is sourced from PubChem (CID 78832473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).