[1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate

C22H30O6S2 — CID 91569864

IUPAC[1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1cccc(OC(SCC)C(C)OC(=O)C=C)c1)CSCC
InChIInChI=1S/C22H30O6S2/c1-6-20(23)26-16(5)22(30-9-4)28-18-12-10-11-17(13-18)25-14-19(15-29-8-3)27-21(24)7-2/h6-7,10-13,16,19,22H,1-2,8-9,14-15H2,3-5H3
InChIKeyHAFWGMHOBWUTFY-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.49
Rot. Bonds15

About [1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate

[1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate (PubChem CID 91569864) has the molecular formula C22H30O6S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is [1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate
PubChem CID91569864
Molecular FormulaC22H30O6S2
Molecular Weight454.61 g/mol
Exact Mass454.15
IUPAC Name[1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(COc1cccc(OC(SCC)C(C)OC(=O)C=C)c1)CSCC
InChIInChI=1S/C22H30O6S2/c1-6-20(23)26-16(5)22(30-9-4)28-18-12-10-11-17(13-18)25-14-19(15-29-8-3)27-21(24)7-2/h6-7,10-13,16,19,22H,1-2,8-9,14-15H2,3-5H3
InChIKeyHAFWGMHOBWUTFY-UHFFFAOYSA-N
XLogP4.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23111038
[1-(1,3-dithiolane-2-carbonylsulfanyl)-3-[3-[3-(1,3-dithiolane-2-carbonylsulfanyl)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23389513
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
1-ethylsulfanyl-3-[3-(3-ethylsulfanyl-2-hydroxypropoxy)phenoxy]propan-2-ol
CID 23389743
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
1-[1-dodecylsulfanyl-3-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-tridecylsulfanylpropoxy]phenoxy]propan-2-yl]oxy-3-prop-2-enoxypropan-2-ol
CID 155122308
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfonylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23110995
[3-[4-[9-[4-[1,2-di(prop-2-enoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 118227625
[1-phenoxy-3-[4-[2-[2-[4-(3-phenoxy-2-prop-2-enoyloxypropoxy)phenyl]phenyl]phenyl]phenoxy]propan-2-yl] prop-2-enoate
CID 118671524
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
[1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate
CID 23389656

Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate?
The IUPAC name of [1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate (CID 91569864) is [1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate is C=CC(=O)OC(COc1cccc(OC(SCC)C(C)OC(=O)C=C)c1)CSCC.
What is the InChIKey of [1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate?
The InChIKey is HAFWGMHOBWUTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6S2/c1-6-20(23)26-16(5)22(30-9-4)28-18-12-10-11-17(13-18)25-14-19(15-29-8-3)27-21(24)7-2/h6-7,10-13,16,19,22H,1-2,8-9,14-15H2,3-5H3.
What are the key properties of [1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate?
[1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate has a molecular weight of 454.61 g/mol, XLogP of 4.49, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfanyl-1-[3-(3-ethylsulfanyl-2-prop-2-enoyloxypropoxy)phenoxy]propan-2-yl] prop-2-enoate is sourced from PubChem (CID 91569864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).