[2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate

C19H32O10S4 — CID 58143061

IUPAC[2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)OC(C)S)COC(=O)OC(C)S
InChIInChI=1S/C19H32O10S4/c1-11(30)5-15(20)24-7-19(8-25-16(21)6-12(2)31,9-26-17(22)28-13(3)32)10-27-18(23)29-14(4)33/h11-14,30-33H,5-10H2,1-4H3
InChIKeyJDUGYCIDYJVOGS-UHFFFAOYSA-N
MW548.72 g/mol
LogP3.33
Rot. Bonds14

About [2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate

[2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate (PubChem CID 58143061) has the molecular formula C19H32O10S4 and a molecular weight of 548.72 g/mol. Its IUPAC name is [2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate.

Molecular Properties

Compound Name[2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate
PubChem CID58143061
Molecular FormulaC19H32O10S4
Molecular Weight548.72 g/mol
Exact Mass548.09
IUPAC Name[2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)OC(C)S)COC(=O)OC(C)S
InChIInChI=1S/C19H32O10S4/c1-11(30)5-15(20)24-7-19(8-25-16(21)6-12(2)31,9-26-17(22)28-13(3)32)10-27-18(23)29-14(4)33/h11-14,30-33H,5-10H2,1-4H3
InChIKeyJDUGYCIDYJVOGS-UHFFFAOYSA-N
XLogP3.33
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3-bis(3-sulfanylbutanoyloxymethyl)pentyl 3-sulfanylbutanoate
CID 177386696
[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate
CID 87208232
[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate
CID 118909267
[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
2-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87758917
2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate
CID 137491943
2-[2-[2-(3-sulfanylbutanoyloxy)propoxy]propoxy]propyl 3-sulfanylbutanoate
CID 87066127
1-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate
CID 87175182
[3-(2-bromopropanoyloxy)-2,2-bis(2-bromopropanoyloxymethyl)propyl] 2-bromopropanoate
CID 20826094
[3-(20-methylhenicosanoyloxy)-2,2-bis(20-methylhenicosanoyloxymethyl)propyl] 20-methylhenicosanoate
CID 91099925
2-(3-sulfanylbutanoyloxy)ethylsulfanylformic acid
CID 172730193
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168

Frequently Asked Questions

What is the IUPAC name of [2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate?
The IUPAC name of [2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate (CID 58143061) is [2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate.
What is the SMILES notation for [2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate?
The canonical SMILES for [2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate is CC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)OC(C)S)COC(=O)OC(C)S.
What is the InChIKey of [2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate?
The InChIKey is JDUGYCIDYJVOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O10S4/c1-11(30)5-15(20)24-7-19(8-25-16(21)6-12(2)31,9-26-17(22)28-13(3)32)10-27-18(23)29-14(4)33/h11-14,30-33H,5-10H2,1-4H3.
What are the key properties of [2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate?
[2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate has a molecular weight of 548.72 g/mol, XLogP of 3.33, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-sulfanylbutanoyloxymethyl)-3-(1-sulfanylethoxycarbonyloxy)-2-(1-sulfanylethoxycarbonyloxymethyl)propyl] 3-sulfanylbutanoate is sourced from PubChem (CID 58143061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).