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

C19H20O3S — CID 135066116

IUPACmethyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1CCS(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O3S/c1-15-7-10-18(11-8-15)23(21)14-13-17-6-4-3-5-16(17)9-12-19(20)22-2/h3-12H,13-14H2,1-2H3/b12-9+
InChIKeyFUXBOKIETMQHQU-FMIVXFBMSA-N
MW328.43 g/mol
LogP3.53
Rot. Bonds6

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

methyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate (PubChem CID 135066116) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is methyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate
PubChem CID135066116
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Namemethyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1CCS(=O)c1ccc(C)cc1
InChIInChI=1S/C19H20O3S/c1-15-7-10-18(11-8-15)23(21)14-13-17-6-4-3-5-16(17)9-12-19(20)22-2/h3-12H,13-14H2,1-2H3/b12-9+
InChIKeyFUXBOKIETMQHQU-FMIVXFBMSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.53
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-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate (CID 135066116) is methyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1CCS(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate?
The InChIKey is FUXBOKIETMQHQU-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H20O3S/c1-15-7-10-18(11-8-15)23(21)14-13-17-6-4-3-5-16(17)9-12-19(20)22-2/h3-12H,13-14H2,1-2H3/b12-9+.
What are the key properties of methyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate?
methyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate has a molecular weight of 328.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[2-(4-methylphenyl)sulfinylethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 135066116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).