[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate

C25H44O8S4 — CID 166909873

IUPAC[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)OCC(COC(=O)CCSCC)(COC(=O)CCSCC)COC(=O)CCSCC
InChIInChI=1S/C25H44O8S4/c1-5-34-13-9-21(26)30-17-25(18-31-22(27)10-14-35-6-2,19-32-23(28)11-15-36-7-3)20-33-24(29)12-16-37-8-4/h5-20H2,1-4H3
InChIKeyODGMLLGFNGICTO-UHFFFAOYSA-N
MW600.89 g/mol
LogP4.72
Rot. Bonds24

About [3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate

[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate (PubChem CID 166909873) has the molecular formula C25H44O8S4 and a molecular weight of 600.89 g/mol. Its IUPAC name is [3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate.

Molecular Properties

Compound Name[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate
PubChem CID166909873
Molecular FormulaC25H44O8S4
Molecular Weight600.89 g/mol
Exact Mass600.19
IUPAC Name[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate
SMILESCCSCCC(=O)OCC(COC(=O)CCSCC)(COC(=O)CCSCC)COC(=O)CCSCC
InChIInChI=1S/C25H44O8S4/c1-5-34-13-9-21(26)30-17-25(18-31-22(27)10-14-35-6-2,19-32-23(28)11-15-36-7-3)20-33-24(29)12-16-37-8-4/h5-20H2,1-4H3
InChIKeyODGMLLGFNGICTO-UHFFFAOYSA-N
XLogP4.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

hydrazinyl 3-ethylsulfanylpropanoate
CID 66337704
[3-[3-(2-methylpropylsulfanyl)propanoyloxy]-2-[[3-[3-(2-methylpropylsulfanyl)propanoyloxy]-2,2-bis[3-(2-methylpropylsulfanyl)propanoyloxymethyl]propoxy]methyl]-2-[3-(2-methylpropylsulfanyl)propanoyloxymethyl]propyl] 3-(2-methylpropylsulfanyl)propanoate
CID 140903576
ethyl 6-ethylsulfanyl-4-oxohexanoate
CID 116504877
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
CID 166939843
[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 101353625
[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 58426016
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate?
The IUPAC name of [3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate (CID 166909873) is [3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate.
What is the SMILES notation for [3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate?
The canonical SMILES for [3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate is CCSCCC(=O)OCC(COC(=O)CCSCC)(COC(=O)CCSCC)COC(=O)CCSCC.
What is the InChIKey of [3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate?
The InChIKey is ODGMLLGFNGICTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O8S4/c1-5-34-13-9-21(26)30-17-25(18-31-22(27)10-14-35-6-2,19-32-23(28)11-15-36-7-3)20-33-24(29)12-16-37-8-4/h5-20H2,1-4H3.
What are the key properties of [3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate?
[3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate has a molecular weight of 600.89 g/mol, XLogP of 4.72, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethylsulfanylpropanoyloxy)-2,2-bis(3-ethylsulfanylpropanoyloxymethyl)propyl] 3-ethylsulfanylpropanoate is sourced from PubChem (CID 166909873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).