(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid

C17H17ClO3S — CID 100543923

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
SMILESCCOc1ccccc1C[C@H](Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H17ClO3S/c1-2-21-15-6-4-3-5-12(15)11-16(17(19)20)22-14-9-7-13(18)8-10-14/h3-10,16H,2,11H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyYHCQCGLEWDBWHB-INIZCTEOSA-N
MW336.84 g/mol
LogP4.53
Rot. Bonds7

About (2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid

(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid (PubChem CID 100543923) has the molecular formula C17H17ClO3S and a molecular weight of 336.84 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
PubChem CID100543923
Molecular FormulaC17H17ClO3S
Molecular Weight336.84 g/mol
Exact Mass336.06
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid
SMILESCCOc1ccccc1C[C@H](Sc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H17ClO3S/c1-2-21-15-6-4-3-5-12(15)11-16(17(19)20)22-14-9-7-13(18)8-10-14/h3-10,16H,2,11H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyYHCQCGLEWDBWHB-INIZCTEOSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 133240979
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92676037
(2R)-3-(5-chloro-2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 100547414
3-(5-chloro-2-phenoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 133241369
2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
CID 133241111
3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245513
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
(2S)-2-(4-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propanoic acid
CID 100530642
2-(4-chlorophenyl)sulfanyl-3-(2,5-dimethoxyphenyl)propanoic acid
CID 133241169
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid
CID 100543964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid (CID 100543923) is (2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid is CCOc1ccccc1C[C@H](Sc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid?
The InChIKey is YHCQCGLEWDBWHB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17ClO3S/c1-2-21-15-6-4-3-5-12(15)11-16(17(19)20)22-14-9-7-13(18)8-10-14/h3-10,16H,2,11H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid?
(2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid has a molecular weight of 336.84 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-3-(2-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 100543923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).