2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid

C13H16O2S — CID 77101584

IUPAC2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid
SMILESCCC(=CCSc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H16O2S/c1-3-11(13(14)15)8-9-16-12-6-4-10(2)5-7-12/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyWGIUOUQIWNGDPD-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.51
Rot. Bonds5

About 2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid

2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid (PubChem CID 77101584) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid
PubChem CID77101584
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid
SMILESCCC(=CCSc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C13H16O2S/c1-3-11(13(14)15)8-9-16-12-6-4-10(2)5-7-12/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyWGIUOUQIWNGDPD-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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 2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid (CID 77101584) is 2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid is CCC(=CCSc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid?
The InChIKey is WGIUOUQIWNGDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-11(13(14)15)8-9-16-12-6-4-10(2)5-7-12/h4-8H,3,9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid?
2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid has a molecular weight of 236.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methylphenyl)sulfanylbut-2-enoic acid is sourced from PubChem (CID 77101584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).