3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate

C19H34O6S3 — CID 177386696

IUPAC3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate
SMILESCCC(CCOC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S
InChIInChI=1S/C19H34O6S3/c1-5-19(11-24-17(21)9-14(3)27,12-25-18(22)10-15(4)28)6-7-23-16(20)8-13(2)26/h13-15,26-28H,5-12H2,1-4H3
InChIKeyRGOIYFVKQCLDEG-UHFFFAOYSA-N
MW454.68 g/mol
LogP3.53
Rot. Bonds14

About 3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate

3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate (PubChem CID 177386696) has the molecular formula C19H34O6S3 and a molecular weight of 454.68 g/mol. Its IUPAC name is 3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate.

Molecular Properties

Compound Name3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate
PubChem CID177386696
Molecular FormulaC19H34O6S3
Molecular Weight454.68 g/mol
Exact Mass454.15
IUPAC Name3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate
SMILESCCC(CCOC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S
InChIInChI=1S/C19H34O6S3/c1-5-19(11-24-17(21)9-14(3)27,12-25-18(22)10-15(4)28)6-7-23-16(20)8-13(2)26/h13-15,26-28H,5-12H2,1-4H3
InChIKeyRGOIYFVKQCLDEG-UHFFFAOYSA-N
XLogP3.53
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 53.53
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

[2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate
CID 58143061
2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate
CID 137491943
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
[3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;[3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
CID 159691983
[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate
CID 87208232
2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid
CID 172730193
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176
[2-(3-methoxybutanoyloxymethyl)-2-[3-(methylamino)butanoyloxymethyl]butyl] 3-(methylamino)butanoate
CID 163651282
2-[2-methylidene-4,6-dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
CID 143515992
2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate
CID 130418328
2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87758917
bis(2-sulfanylethyl) 3-ethyl-3-[2-oxo-2-(2-sulfanylethoxy)ethyl]pentanedioate
CID 20751692

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate?
The IUPAC name of 3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate (CID 177386696) is 3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate.
What is the SMILES notation for 3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate?
The canonical SMILES for 3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate is CCC(CCOC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S.
What is the InChIKey of 3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate?
The InChIKey is RGOIYFVKQCLDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O6S3/c1-5-19(11-24-17(21)9-14(3)27,12-25-18(22)10-15(4)28)6-7-23-16(20)8-13(2)26/h13-15,26-28H,5-12H2,1-4H3.
What are the key properties of 3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate?
3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate has a molecular weight of 454.68 g/mol, XLogP of 3.53, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate is sourced from PubChem (CID 177386696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).