(2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid

C9H8Cl2O2S — CID 42259891

IUPAC(2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid
SMILESC[C@H](Sc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C9H8Cl2O2S/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m0/s1
InChIKeyCHESPMUHLLVPAV-YFKPBYRVSA-N
MW251.13 g/mol
LogP3.56
Rot. Bonds3

About (2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid

(2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid (PubChem CID 42259891) has the molecular formula C9H8Cl2O2S and a molecular weight of 251.13 g/mol. Its IUPAC name is (2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid
PubChem CID42259891
Molecular FormulaC9H8Cl2O2S
Molecular Weight251.13 g/mol
Exact Mass249.96
IUPAC Name(2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid
SMILESC[C@H](Sc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C9H8Cl2O2S/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m0/s1
InChIKeyCHESPMUHLLVPAV-YFKPBYRVSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid?
The IUPAC name of (2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid (CID 42259891) is (2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid is C[C@H](Sc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid?
The InChIKey is CHESPMUHLLVPAV-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H8Cl2O2S/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid?
(2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid has a molecular weight of 251.13 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dichlorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 42259891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).