[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate

C20H18O4S — CID 22602097

IUPAC[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(Sc2cccc(OC(=O)C(=C)C)c2)c1
InChIInChI=1S/C20H18O4S/c1-13(2)19(21)23-15-7-5-9-17(11-15)25-18-10-6-8-16(12-18)24-20(22)14(3)4/h5-12H,1,3H2,2,4H3
InChIKeyDDGXSXZPIIWMGA-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.80
Rot. Bonds6

About [3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate

[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate (PubChem CID 22602097) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is [3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
PubChem CID22602097
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(Sc2cccc(OC(=O)C(=C)C)c2)c1
InChIInChI=1S/C20H18O4S/c1-13(2)19(21)23-15-7-5-9-17(11-15)25-18-10-6-8-16(12-18)24-20(22)14(3)4/h5-12H,1,3H2,2,4H3
InChIKeyDDGXSXZPIIWMGA-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[3-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739192
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfonylphenyl] 2-methylprop-2-enoate
CID 19360927
[3-(dimethylamino)phenyl] 2-methylprop-2-enoate
CID 18954612
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[3-[(E)-2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 155004805
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
(3-phenylsulfanylphenyl) phosphanylformate
CID 20789561
[3-(4-formylphenyl)sulfanylphenyl] acetate
CID 59601633
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 3839214

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate (CID 22602097) is [3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(Sc2cccc(OC(=O)C(=C)C)c2)c1.
What is the InChIKey of [3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate?
The InChIKey is DDGXSXZPIIWMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-13(2)19(21)23-15-7-5-9-17(11-15)25-18-10-6-8-16(12-18)24-20(22)14(3)4/h5-12H,1,3H2,2,4H3.
What are the key properties of [3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate?
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate has a molecular weight of 354.43 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22602097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).