2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid

C17H18O3S — CID 60883933

IUPAC2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCC(O)c1ccccc1
InChIInChI=1S/C17H18O3S/c18-15(14-9-5-2-6-10-14)12-21-16(17(19)20)11-13-7-3-1-4-8-13/h1-10,15-16,18H,11-12H2,(H,19,20)
InChIKeyRXQZDZRJVHFYHO-UHFFFAOYSA-N
MW302.39 g/mol
LogP3.15
Rot. Bonds7

About 2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid

2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid (PubChem CID 60883933) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is 2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
PubChem CID60883933
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCC(O)c1ccccc1
InChIInChI=1S/C17H18O3S/c18-15(14-9-5-2-6-10-14)12-21-16(17(19)20)11-13-7-3-1-4-8-13/h1-10,15-16,18H,11-12H2,(H,19,20)
InChIKeyRXQZDZRJVHFYHO-UHFFFAOYSA-N
XLogP3.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469
(1R)-1,2-diphenylethanol
CID 1379022
2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
CID 81093047
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
CID 114280185
2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 60793189
(2S)-2,3-diphenylpropanoic acid
CID 737125
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
S-(2-hydroxy-2-phenylethyl) ethanethioate
CID 54671680

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid (CID 60883933) is 2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCC(O)c1ccccc1.
What is the InChIKey of 2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid?
The InChIKey is RXQZDZRJVHFYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c18-15(14-9-5-2-6-10-14)12-21-16(17(19)20)11-13-7-3-1-4-8-13/h1-10,15-16,18H,11-12H2,(H,19,20).
What are the key properties of 2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid?
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid has a molecular weight of 302.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 60883933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).