1-phenylethyl 3-phenyl-2-sulfanylpropanoate

C17H18O2S — CID 107018416

IUPAC1-phenylethyl 3-phenyl-2-sulfanylpropanoate
SMILESCC(OC(=O)C(S)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-13(15-10-6-3-7-11-15)19-17(18)16(20)12-14-8-4-2-5-9-14/h2-11,13,16,20H,12H2,1H3
InChIKeyCKWVYHWIUGZMPI-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.83
Rot. Bonds5

About 1-phenylethyl 3-phenyl-2-sulfanylpropanoate

1-phenylethyl 3-phenyl-2-sulfanylpropanoate (PubChem CID 107018416) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-phenylethyl 3-phenyl-2-sulfanylpropanoate.

Molecular Properties

Compound Name1-phenylethyl 3-phenyl-2-sulfanylpropanoate
PubChem CID107018416
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name1-phenylethyl 3-phenyl-2-sulfanylpropanoate
SMILESCC(OC(=O)C(S)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-13(15-10-6-3-7-11-15)19-17(18)16(20)12-14-8-4-2-5-9-14/h2-11,13,16,20H,12H2,1H3
InChIKeyCKWVYHWIUGZMPI-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
CID 174429425
[(2S)-1-oxo-1-(1-phenylethoxy)propan-2-yl] (2S)-2-hydroxypropanoate
CID 11962000
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
butyl 3-phenyl-2-sulfanylpropanoate
CID 107018160
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
CID 11746142

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-phenyl-2-sulfanylpropanoate?
The IUPAC name of 1-phenylethyl 3-phenyl-2-sulfanylpropanoate (CID 107018416) is 1-phenylethyl 3-phenyl-2-sulfanylpropanoate.
What is the SMILES notation for 1-phenylethyl 3-phenyl-2-sulfanylpropanoate?
The canonical SMILES for 1-phenylethyl 3-phenyl-2-sulfanylpropanoate is CC(OC(=O)C(S)Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-phenyl-2-sulfanylpropanoate?
The InChIKey is CKWVYHWIUGZMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-13(15-10-6-3-7-11-15)19-17(18)16(20)12-14-8-4-2-5-9-14/h2-11,13,16,20H,12H2,1H3.
What are the key properties of 1-phenylethyl 3-phenyl-2-sulfanylpropanoate?
1-phenylethyl 3-phenyl-2-sulfanylpropanoate has a molecular weight of 286.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-phenyl-2-sulfanylpropanoate is sourced from PubChem (CID 107018416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).