(E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid

C14H16O4S — CID 175973541

IUPAC(E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid
SMILESCSc1ccc(C(C)(/C=C/CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H16O4S/c1-14(13(17)18,9-3-4-12(15)16)10-5-7-11(19-2)8-6-10/h3,5-9H,4H2,1-2H3,(H,15,16)(H,17,18)/b9-3+
InChIKeyPIUZMRCREMXUFA-YCRREMRBSA-N
MW280.35 g/mol
LogP2.78
Rot. Bonds6

About (E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid

(E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid (PubChem CID 175973541) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is (E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid.

Molecular Properties

Compound Name(E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid
PubChem CID175973541
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name(E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid
SMILESCSc1ccc(C(C)(/C=C/CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H16O4S/c1-14(13(17)18,9-3-4-12(15)16)10-5-7-11(19-2)8-6-10/h3,5-9H,4H2,1-2H3,(H,15,16)(H,17,18)/b9-3+
InChIKeyPIUZMRCREMXUFA-YCRREMRBSA-N
XLogP2.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid
CID 175973524
2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid
CID 43803729
2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803548
4-(3-methylsulfanylphenyl)but-3-enoic acid
CID 170483116
2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
CID 54137671
3-hydroxy-3-(4-methylsulfanylphenyl)-3-(4-phenylphenyl)propanoic acid
CID 2754443
3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)butanoic acid
CID 62399021
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
CID 104643663
3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 116918376
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
[2-methyl-2-(4-methylsulfanylphenyl)propyl]carbamothioic S-acid
CID 115170564
2,2,3-trimethyl-3-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 65261885

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid?
The IUPAC name of (E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid (CID 175973541) is (E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid.
What is the SMILES notation for (E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid?
The canonical SMILES for (E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid is CSc1ccc(C(C)(/C=C/CC(=O)O)C(=O)O)cc1.
What is the InChIKey of (E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid?
The InChIKey is PIUZMRCREMXUFA-YCRREMRBSA-N. The full InChI is InChI=1S/C14H16O4S/c1-14(13(17)18,9-3-4-12(15)16)10-5-7-11(19-2)8-6-10/h3,5-9H,4H2,1-2H3,(H,15,16)(H,17,18)/b9-3+.
What are the key properties of (E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid?
(E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid has a molecular weight of 280.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid is sourced from PubChem (CID 175973541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).