ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate

C13H16O3S — CID 101158711

IUPACethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O3S/c1-4-16-13(14)9-11(3)17(15)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3/b11-9+
InChIKeySSGOLYJLZOPWCE-PKNBQFBNSA-N
MW252.33 g/mol
LogP2.57
Rot. Bonds4

About ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate

ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate (PubChem CID 101158711) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate
PubChem CID101158711
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate
SMILESCCOC(=O)/C=C(\C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O3S/c1-4-16-13(14)9-11(3)17(15)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3/b11-9+
InChIKeySSGOLYJLZOPWCE-PKNBQFBNSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.57
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

ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
CID 86586401
1-[(Z)-4,4-dimethoxybut-2-en-2-yl]sulfinyl-4-methylbenzene
CID 23259855
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
ethyl (E)-3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 6373114
tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)
CID 139148926
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
ethyl 3-hydroxybut-2-enoate
CID 54692957
1-[(S)-[(E)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10585341
1-[(S)-[(Z)-1-fluoropent-1-enyl]sulfinyl]-4-methylbenzene
CID 10561226

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate?
The IUPAC name of ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate (CID 101158711) is ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate is CCOC(=O)/C=C(\C)S(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate?
The InChIKey is SSGOLYJLZOPWCE-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H16O3S/c1-4-16-13(14)9-11(3)17(15)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3/b11-9+.
What are the key properties of ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate?
ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate has a molecular weight of 252.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-methylphenyl)sulfinylbut-2-enoate is sourced from PubChem (CID 101158711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).