[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate

C25H24O4S2 — CID 123529035

IUPAC[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate
SMILESC=C(C)C(=O)Sc1ccc(OC(=O)C(C)=C(C)c2ccc(SC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C25H24O4S2/c1-15(2)24(27)30-21-11-7-19(8-12-21)17(5)18(6)23(26)29-20-9-13-22(14-10-20)31-25(28)16(3)4/h7-14H,1,3H2,2,4-6H3
InChIKeyKNNDFPVFOAAQOK-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.48
Rot. Bonds7

About [4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate

[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate (PubChem CID 123529035) has the molecular formula C25H24O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is [4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate.

Molecular Properties

Compound Name[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate
PubChem CID123529035
Molecular FormulaC25H24O4S2
Molecular Weight452.60 g/mol
Exact Mass452.11
IUPAC Name[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate
SMILESC=C(C)C(=O)Sc1ccc(OC(=O)C(C)=C(C)c2ccc(SC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C25H24O4S2/c1-15(2)24(27)30-21-11-7-19(8-12-21)17(5)18(6)23(26)29-20-9-13-22(14-10-20)31-25(28)16(3)4/h7-14H,1,3H2,2,4-6H3
InChIKeyKNNDFPVFOAAQOK-UHFFFAOYSA-N
XLogP6.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
(4-butanoylsulfanylphenyl) 2-methylprop-2-enoate
CID 139751824
λ2-plumbane;phenyl 2-methyl-3-phenylbut-2-enoate
CID 173366495
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155241445
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate
CID 23503949
[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
CID 89002964
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 135157313

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate?
The IUPAC name of [4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate (CID 123529035) is [4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate.
What is the SMILES notation for [4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate?
The canonical SMILES for [4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate is C=C(C)C(=O)Sc1ccc(OC(=O)C(C)=C(C)c2ccc(SC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate?
The InChIKey is KNNDFPVFOAAQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S2/c1-15(2)24(27)30-21-11-7-19(8-12-21)17(5)18(6)23(26)29-20-9-13-22(14-10-20)31-25(28)16(3)4/h7-14H,1,3H2,2,4-6H3.
What are the key properties of [4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate?
[4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate has a molecular weight of 452.60 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methyl-3-[4-(2-methylprop-2-enoylsulfanyl)phenyl]but-2-enoate is sourced from PubChem (CID 123529035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).