methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate

C18H18OS2 — CID 11012485

IUPACmethyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate
SMILESCOc1ccc(/C=C(\Cc2ccccc2)C(=S)SC)cc1
InChIInChI=1S/C18H18OS2/c1-19-17-10-8-15(9-11-17)13-16(18(20)21-2)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/b16-13+
InChIKeyGEHOCYPXFPQJKR-DTQAZKPQSA-N
MW314.48 g/mol
LogP5.01
Rot. Bonds5

About methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate

methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate (PubChem CID 11012485) has the molecular formula C18H18OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate.

Molecular Properties

Compound Namemethyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate
PubChem CID11012485
Molecular FormulaC18H18OS2
Molecular Weight314.48 g/mol
Exact Mass314.08
IUPAC Namemethyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate
SMILESCOc1ccc(/C=C(\Cc2ccccc2)C(=S)SC)cc1
InChIInChI=1S/C18H18OS2/c1-19-17-10-8-15(9-11-17)13-16(18(20)21-2)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/b16-13+
InChIKeyGEHOCYPXFPQJKR-DTQAZKPQSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enyl]phenol
CID 46867451
(E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one
CID 11701747
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
CID 135035032
1-[(Z)-2,4-diphenylbut-2-enyl]-4-methoxybenzene
CID 101240761
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
(Z)-7-(4-methoxyphenyl)-1,6,7-triphenylhept-6-ene-2-thione
CID 158143687
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 2290505
(Z)-3-(4-methoxyphenyl)-2-phenylsulfanylprop-2-enenitrile
CID 1042620
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
1-[2-[4-[(Z)-3-(4-methoxyphenyl)-2-phenylprop-1-enyl]phenoxy]ethyl]pyrrolidine
CID 6444966

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate?
The IUPAC name of methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate (CID 11012485) is methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate.
What is the SMILES notation for methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate?
The canonical SMILES for methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate is COc1ccc(/C=C(\Cc2ccccc2)C(=S)SC)cc1.
What is the InChIKey of methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate?
The InChIKey is GEHOCYPXFPQJKR-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H18OS2/c1-19-17-10-8-15(9-11-17)13-16(18(20)21-2)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3/b16-13+.
What are the key properties of methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate?
methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate has a molecular weight of 314.48 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate is sourced from PubChem (CID 11012485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).