methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate

C13H14O2S — CID 14902349

IUPACmethyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)Sc1ccccc1
InChIInChI=1S/C13H14O2S/c1-10(2)9-12(13(14)15-3)16-11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyAKLCGTJTQMXROV-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.40
Rot. Bonds3

About methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate

methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate (PubChem CID 14902349) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate
PubChem CID14902349
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Namemethyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)Sc1ccccc1
InChIInChI=1S/C13H14O2S/c1-10(2)9-12(13(14)15-3)16-11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyAKLCGTJTQMXROV-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(phenylsulfinyl)acetate
CID 84191
17277-58-6
CID 123375
ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Propionic acid, 2-methyl-2-(phenylthio)-
CID 199886
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Carbonothioic acid, O-(1,1-dimethylethyl) S-phenyl ester
CID 546271
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate?
The IUPAC name of methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate (CID 14902349) is methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate.
What is the SMILES notation for methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate?
The canonical SMILES for methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate is COC(=O)C(=C=C(C)C)Sc1ccccc1.
What is the InChIKey of methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate?
The InChIKey is AKLCGTJTQMXROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-10(2)9-12(13(14)15-3)16-11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate?
methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate has a molecular weight of 234.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate is sourced from PubChem (CID 14902349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).