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

C19H20O2S — CID 135058279

IUPACmethyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(C)c1CSc1ccc(C)cc1
InChIInChI=1S/C19H20O2S/c1-14-7-10-17(11-8-14)22-13-18-15(2)5-4-6-16(18)9-12-19(20)21-3/h4-12H,13H2,1-3H3/b12-9+
InChIKeyPPLHMHFLQNSTRU-FMIVXFBMSA-N
MW312.43 g/mol
LogP4.78
Rot. Bonds5

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

methyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate (PubChem CID 135058279) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is methyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
PubChem CID135058279
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Namemethyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(C)c1CSc1ccc(C)cc1
InChIInChI=1S/C19H20O2S/c1-14-7-10-17(11-8-14)22-13-18-15(2)5-4-6-16(18)9-12-19(20)21-3/h4-12H,13H2,1-3H3/b12-9+
InChIKeyPPLHMHFLQNSTRU-FMIVXFBMSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.78
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-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate (CID 135058279) is methyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(C)c1CSc1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
The InChIKey is PPLHMHFLQNSTRU-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H20O2S/c1-14-7-10-17(11-8-14)22-13-18-15(2)5-4-6-16(18)9-12-19(20)21-3/h4-12H,13H2,1-3H3/b12-9+.
What are the key properties of methyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate?
methyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate has a molecular weight of 312.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 135058279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).