2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid

C16H14Cl2O2S — CID 65318446

IUPAC2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H14Cl2O2S/c17-13-6-7-14(18)12(9-13)10-21-15(16(19)20)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,19,20)
InChIKeyHYLGKWBZVCGPFZ-UHFFFAOYSA-N
MW341.26 g/mol
LogP4.92
Rot. Bonds6

About 2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid

2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 65318446) has the molecular formula C16H14Cl2O2S and a molecular weight of 341.26 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID65318446
Molecular FormulaC16H14Cl2O2S
Molecular Weight341.26 g/mol
Exact Mass340.01
IUPAC Name2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H14Cl2O2S/c17-13-6-7-14(18)12(9-13)10-21-15(16(19)20)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,19,20)
InChIKeyHYLGKWBZVCGPFZ-UHFFFAOYSA-N
XLogP4.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid (CID 65318446) is 2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is HYLGKWBZVCGPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O2S/c17-13-6-7-14(18)12(9-13)10-21-15(16(19)20)8-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,19,20).
What are the key properties of 2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid?
2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 341.26 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 65318446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).