3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid

C17H18O2S — CID 133245239

IUPAC3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
SMILESCCc1ccc(CC(Sc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18O2S/c1-2-13-8-10-14(11-9-13)12-16(17(18)19)20-15-6-4-3-5-7-15/h3-11,16H,2,12H2,1H3,(H,18,19)
InChIKeyHLSGNXHBAHGMOT-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.04
Rot. Bonds6

About 3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid

3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid (PubChem CID 133245239) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
PubChem CID133245239
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
SMILESCCc1ccc(CC(Sc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C17H18O2S/c1-2-13-8-10-14(11-9-13)12-16(17(18)19)20-15-6-4-3-5-7-15/h3-11,16H,2,12H2,1H3,(H,18,19)
InChIKeyHLSGNXHBAHGMOT-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
CID 100530642
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
(2S)-3-(3-chloro-4-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100538531
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
3-phenyl-2-phenylsulfanylpropanoate
CID 57371558
(2R)-3-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100536034
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
(2R)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100535533

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid?
The IUPAC name of 3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid (CID 133245239) is 3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid.
What is the SMILES notation for 3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid?
The canonical SMILES for 3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid is CCc1ccc(CC(Sc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid?
The InChIKey is HLSGNXHBAHGMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-2-13-8-10-14(11-9-13)12-16(17(18)19)20-15-6-4-3-5-7-15/h3-11,16H,2,12H2,1H3,(H,18,19).
What are the key properties of 3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid?
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid has a molecular weight of 286.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid is sourced from PubChem (CID 133245239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).