[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate

C19H28O8S2 — CID 166939843

IUPAC[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)CCSC)COC(=O)CCSC
InChIInChI=1S/C19H28O8S2/c1-5-15(20)24-11-19(12-25-16(21)6-2,13-26-17(22)7-9-28-3)14-27-18(23)8-10-29-4/h5-6H,1-2,7-14H2,3-4H3
InChIKeyGCSIBAJIHIIQRW-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.02
Rot. Bonds16

About [2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate

[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate (PubChem CID 166939843) has the molecular formula C19H28O8S2 and a molecular weight of 448.56 g/mol. Its IUPAC name is [2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
PubChem CID166939843
Molecular FormulaC19H28O8S2
Molecular Weight448.56 g/mol
Exact Mass448.12
IUPAC Name[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)CCSC)COC(=O)CCSC
InChIInChI=1S/C19H28O8S2/c1-5-15(20)24-11-19(12-25-16(21)6-2,13-26-17(22)7-9-28-3)14-27-18(23)8-10-29-4/h5-6H,1-2,7-14H2,3-4H3
InChIKeyGCSIBAJIHIIQRW-UHFFFAOYSA-N
XLogP2.02
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate
CID 162695056
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate
CID 59460256
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193458
[2,2-bis[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]propyl] 3-prop-2-enoyloxypropanoate
CID 162695050
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
CID 58664670
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl 3-[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butoxy]propanoate
CID 162695042

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate?
The IUPAC name of [2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate (CID 166939843) is [2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate.
What is the SMILES notation for [2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate?
The canonical SMILES for [2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)CCSC)COC(=O)CCSC.
What is the InChIKey of [2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate?
The InChIKey is GCSIBAJIHIIQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O8S2/c1-5-15(20)24-11-19(12-25-16(21)6-2,13-26-17(22)7-9-28-3)14-27-18(23)8-10-29-4/h5-6H,1-2,7-14H2,3-4H3.
What are the key properties of [2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate?
[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate has a molecular weight of 448.56 g/mol, XLogP of 2.02, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate is sourced from PubChem (CID 166939843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).