(E)-3-(4-propylsulfanylphenyl)but-2-enoic acid

C13H16O2S — CID 83958388

IUPAC(E)-3-(4-propylsulfanylphenyl)but-2-enoic acid
SMILESCCCSc1ccc(/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C13H16O2S/c1-3-8-16-12-6-4-11(5-7-12)10(2)9-13(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)/b10-9+
InChIKeyRIRUFVYXWXNZHO-MDZDMXLPSA-N
MW236.34 g/mol
LogP3.68
Rot. Bonds5

About (E)-3-(4-propylsulfanylphenyl)but-2-enoic acid

(E)-3-(4-propylsulfanylphenyl)but-2-enoic acid (PubChem CID 83958388) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (E)-3-(4-propylsulfanylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-propylsulfanylphenyl)but-2-enoic acid
PubChem CID83958388
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(E)-3-(4-propylsulfanylphenyl)but-2-enoic acid
SMILESCCCSc1ccc(/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C13H16O2S/c1-3-8-16-12-6-4-11(5-7-12)10(2)9-13(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)/b10-9+
InChIKeyRIRUFVYXWXNZHO-MDZDMXLPSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-propylsulfanylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(4-propylsulfanylphenyl)but-2-enoic acid (CID 83958388) is (E)-3-(4-propylsulfanylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(4-propylsulfanylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(4-propylsulfanylphenyl)but-2-enoic acid is CCCSc1ccc(/C(C)=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-(4-propylsulfanylphenyl)but-2-enoic acid?
The InChIKey is RIRUFVYXWXNZHO-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-8-16-12-6-4-11(5-7-12)10(2)9-13(14)15/h4-7,9H,3,8H2,1-2H3,(H,14,15)/b10-9+.
What are the key properties of (E)-3-(4-propylsulfanylphenyl)but-2-enoic acid?
(E)-3-(4-propylsulfanylphenyl)but-2-enoic acid has a molecular weight of 236.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propylsulfanylphenyl)but-2-enoic acid is sourced from PubChem (CID 83958388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).