methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate

C13H14O3S — CID 5326167

IUPACmethyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)S(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-10(2)9-12(13(14)16-3)17(15)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyBXKCAIQUGLTGCQ-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.42
Rot. Bonds3

About methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate

methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate (PubChem CID 5326167) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate
PubChem CID5326167
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Namemethyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate
SMILESCOC(=O)C(=C=C(C)C)S(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-10(2)9-12(13(14)16-3)17(15)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyBXKCAIQUGLTGCQ-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.42
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
Methyl phenylsulfonyl acetate
CID 555619
17277-58-6
CID 123375
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
Methyl 3-(phenylthio)propionate
CID 350367
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Methyl 3-(phenylthio)isobutyrate
CID 94772
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
3-(Phenylthio)-2(5H)-furanone
CID 341958
Acrylic acid, 3-(phenylsulfinyl)-, ethyl ester
CID 6435232

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate?
The IUPAC name of methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate (CID 5326167) is methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate.
What is the SMILES notation for methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate?
The canonical SMILES for methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate is COC(=O)C(=C=C(C)C)S(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate?
The InChIKey is BXKCAIQUGLTGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-10(2)9-12(13(14)16-3)17(15)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate?
methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate has a molecular weight of 250.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfinyl)-4-methylpenta-2,3-dienoate is sourced from PubChem (CID 5326167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).