2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid

C12H14O2S — CID 21475697

IUPAC2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid
SMILESC=Cc1ccc(CSC(C)C(=O)O)cc1
InChIInChI=1S/C12H14O2S/c1-3-10-4-6-11(7-5-10)8-15-9(2)12(13)14/h3-7,9H,1,8H2,2H3,(H,13,14)
InChIKeyHAALNYMFAHKSFB-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.04
Rot. Bonds5

About 2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid

2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid (PubChem CID 21475697) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid
PubChem CID21475697
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid
SMILESC=Cc1ccc(CSC(C)C(=O)O)cc1
InChIInChI=1S/C12H14O2S/c1-3-10-4-6-11(7-5-10)8-15-9(2)12(13)14/h3-7,9H,1,8H2,2H3,(H,13,14)
InChIKeyHAALNYMFAHKSFB-UHFFFAOYSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid (CID 21475697) is 2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid is C=Cc1ccc(CSC(C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is HAALNYMFAHKSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-3-10-4-6-11(7-5-10)8-15-9(2)12(13)14/h3-7,9H,1,8H2,2H3,(H,13,14).
What are the key properties of 2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid?
2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 222.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 21475697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).