(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate

C18H18O2S — CID 59781925

IUPAC(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-14(2)18(19)20-13-17(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h3-12,17H,1,13H2,2H3
InChIKeyNIJPBCIHHMGFAL-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.64
Rot. Bonds6

About (2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate

(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate (PubChem CID 59781925) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
PubChem CID59781925
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-14(2)18(19)20-13-17(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h3-12,17H,1,13H2,2H3
InChIKeyNIJPBCIHHMGFAL-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.64
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

[2-(2-methylprop-2-enylperoxy)-2-phenylethyl] 2-methylprop-2-enoate
CID 89014344
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
[2-phenyl-3-tris(trimethylsilyloxy)silylpropyl] 2-methylprop-2-enoate
CID 148549656
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
(2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate
CID 139711594
3-benzhydrylsilylpropyl 2-methylprop-2-enoate
CID 152767258
2-phenyl-2-phenylsulfanylethanol
CID 11264720
2-phenylsulfanylpropyl acetate
CID 15563434
[(2R)-2-hydroxy-2-phenylacetyl] 2-methylprop-2-enoate
CID 88758596
3-benzhydryloxysilylpropyl 2-methylprop-2-enoate
CID 154510518

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate?
The IUPAC name of (2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate (CID 59781925) is (2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(Sc1ccccc1)c1ccccc1.
What is the InChIKey of (2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate?
The InChIKey is NIJPBCIHHMGFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-14(2)18(19)20-13-17(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h3-12,17H,1,13H2,2H3.
What are the key properties of (2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate?
(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate has a molecular weight of 298.41 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate is sourced from PubChem (CID 59781925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).