[2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate

C20H36O6S3 — CID 87480149

IUPAC[2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate
SMILESCCC(S)CC(=O)OCC(C)(COC(=O)CC(S)CC)COC(=O)CC(S)CC
InChIInChI=1S/C20H36O6S3/c1-5-14(27)8-17(21)24-11-20(4,12-25-18(22)9-15(28)6-2)13-26-19(23)10-16(29)7-3/h14-16,27-29H,5-13H2,1-4H3
InChIKeyIWEMOYPPIFDSDB-UHFFFAOYSA-N
MW468.70 g/mol
LogP3.92
Rot. Bonds15

About [2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate

[2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate (PubChem CID 87480149) has the molecular formula C20H36O6S3 and a molecular weight of 468.70 g/mol. Its IUPAC name is [2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate.

Molecular Properties

Compound Name[2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate
PubChem CID87480149
Molecular FormulaC20H36O6S3
Molecular Weight468.70 g/mol
Exact Mass468.17
IUPAC Name[2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate
SMILESCCC(S)CC(=O)OCC(C)(COC(=O)CC(S)CC)COC(=O)CC(S)CC
InChIInChI=1S/C20H36O6S3/c1-5-14(27)8-17(21)24-11-20(4,12-25-18(22)9-15(28)6-2)13-26-19(23)10-16(29)7-3/h14-16,27-29H,5-13H2,1-4H3
InChIKeyIWEMOYPPIFDSDB-UHFFFAOYSA-N
XLogP3.92
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.70
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl 3-sulfanylpentanoate
CID 57122382
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
triethoxysilyl 3-sulfanylpentanoate
CID 91476176
[3-methoxycarbonyloxy-2-(methoxycarbonyloxymethyl)-2-methylpropyl] methyl carbonate
CID 118490954
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
[2-(hydroxymethyl)-3-(3-hydroxyoctanoyloxy)-2-methylpropyl] 3-hydroxyoctanoate
CID 101287128
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;hexakis(3-sulfanylpentanoic acid)
CID 173032700
[2-[(2-chloroacetyl)oxymethyl]-2-methylbutyl] 2-chloroacetate
CID 123591851
bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate
CID 22241875
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-sulfanylpentanoic acid)
CID 173022435
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate?
The IUPAC name of [2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate (CID 87480149) is [2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate.
What is the SMILES notation for [2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate?
The canonical SMILES for [2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate is CCC(S)CC(=O)OCC(C)(COC(=O)CC(S)CC)COC(=O)CC(S)CC.
What is the InChIKey of [2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate?
The InChIKey is IWEMOYPPIFDSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6S3/c1-5-14(27)8-17(21)24-11-20(4,12-25-18(22)9-15(28)6-2)13-26-19(23)10-16(29)7-3/h14-16,27-29H,5-13H2,1-4H3.
What are the key properties of [2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate?
[2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate has a molecular weight of 468.70 g/mol, XLogP of 3.92, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(3-sulfanylpentanoyloxy)-2-(3-sulfanylpentanoyloxymethyl)propyl] 3-sulfanylpentanoate is sourced from PubChem (CID 87480149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).