methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate

C20H22O3S — CID 135066117

IUPACmethyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1CCCS(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22O3S/c1-16-9-12-19(13-10-16)24(22)15-5-8-17-6-3-4-7-18(17)11-14-20(21)23-2/h3-4,6-7,9-14H,5,8,15H2,1-2H3/b14-11+
InChIKeyWPELRWBZSJUSIC-SDNWHVSQSA-N
MW342.46 g/mol
LogP3.92
Rot. Bonds7

About methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate

methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate (PubChem CID 135066117) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate
PubChem CID135066117
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Namemethyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1CCCS(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22O3S/c1-16-9-12-19(13-10-16)24(22)15-5-8-17-6-3-4-7-18(17)11-14-20(21)23-2/h3-4,6-7,9-14H,5,8,15H2,1-2H3/b14-11+
InChIKeyWPELRWBZSJUSIC-SDNWHVSQSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate (CID 135066117) is methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1CCCS(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate?
The InChIKey is WPELRWBZSJUSIC-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H22O3S/c1-16-9-12-19(13-10-16)24(22)15-5-8-17-6-3-4-7-18(17)11-14-20(21)23-2/h3-4,6-7,9-14H,5,8,15H2,1-2H3/b14-11+.
What are the key properties of methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate?
methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate has a molecular weight of 342.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[3-(4-methylphenyl)sulfinylpropyl]phenyl]prop-2-enoate is sourced from PubChem (CID 135066117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).