[3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate

C82H137N3O34S15 — CID 163644704

IUPAC[3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S.CC(S)CC(=O)OCCCCOC(=O)CC(C)S.CC(S)CC(=O)OCCn1c(=O)n(CCOC(=O)CC(C)S)c(=O)n(CCOC(=O)CC(C)S)c1=O.O=C(CCS)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C28H46O13S6.C21H33N3O9S3.C21H36O8S4.C12H22O4S2/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47;1-13(34)10-16(25)31-7-4-22-19(28)23(5-8-32-17(26)11-14(2)35)21(30)24(20(22)29)6-9-33-18(27)12-15(3)36;1-13(30)5-17(22)26-9-21(10-27-18(23)6-14(2)31,11-28-19(24)7-15(3)32)12-29-20(25)8-16(4)33;1-9(17)7-11(13)15-5-3-4-6-16-12(14)8-10(2)18/h42-47H,1-20H2;13-15,34-36H,4-12H2,1-3H3;13-16,30-33H,5-12H2,1-4H3;9-10,17-18H,3-8H2,1-2H3
InChIKeyIHGQSVUWFRNFPX-UHFFFAOYSA-N
MW2189.99 g/mol
LogP7.33
Rot. Bonds68

About [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate

[3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (PubChem CID 163644704) has the molecular formula C82H137N3O34S15 and a molecular weight of 2189.99 g/mol. Its IUPAC name is [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate.

Molecular Properties

Compound Name[3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
PubChem CID163644704
Molecular FormulaC82H137N3O34S15
Molecular Weight2189.99 g/mol
Exact Mass2187.49
IUPAC Name[3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
SMILESCC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S.CC(S)CC(=O)OCCCCOC(=O)CC(C)S.CC(S)CC(=O)OCCn1c(=O)n(CCOC(=O)CC(C)S)c(=O)n(CCOC(=O)CC(C)S)c1=O.O=C(CCS)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C28H46O13S6.C21H33N3O9S3.C21H36O8S4.C12H22O4S2/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47;1-13(34)10-16(25)31-7-4-22-19(28)23(5-8-32-17(26)11-14(2)35)21(30)24(20(22)29)6-9-33-18(27)12-15(3)36;1-13(30)5-17(22)26-9-21(10-27-18(23)6-14(2)31,11-28-19(24)7-15(3)32)12-29-20(25)8-16(4)33;1-9(17)7-11(13)15-5-3-4-6-16-12(14)8-10(2)18/h42-47H,1-20H2;13-15,34-36H,4-12H2,1-3H3;13-16,30-33H,5-12H2,1-4H3;9-10,17-18H,3-8H2,1-2H3
InChIKeyIHGQSVUWFRNFPX-UHFFFAOYSA-N
XLogP7.33
TPSA469.73 Ų
H-Bond Donors15
H-Bond Acceptors52
Rotatable Bonds68
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002189.99
LogP ≤ 57.33
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

Butanoic acid, 3-mercapto-, 1,1a(2),1a(2)a(2)-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl] ester
CID 57552342
2-[2,4,6-Trioxo-3,5-bis[2-(2-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
CID 59503035
2-[2,4,6-Trioxo-3,5-bis[2-[2-(sulfanylmethyl)butanoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl 2-(sulfanylmethyl)butanoate
CID 88548297
2-[2,4,6-Trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl butanoate
CID 90206079
2-[2,4,6-Trioxo-3,5-bis[2-(2-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 2-sulfanylbutanoate
CID 90302312
2-[2,4,6-Trioxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-5-[2-(3-sulfanylidenebutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
CID 117681828
2-[5-(2-Butanoyloxyethyl)-2-oxo-3-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
CID 118474652
2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl (3R)-3-sulfanylbutanoate
CID 126678507
2-[2,4,6-Trioxo-3,5-bis[2-(4-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 4-sulfanylbutanoate
CID 129159658
2-[2,4-Dioxo-3,5-bis[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
CID 129191122
2-[3-[2-[3,3-Bis(sulfanyl)propanoyloxy]ethyl]-2,4,6-trioxo-5-[2-(3-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate
CID 132217461
2-[3,5-Bis[2-(3-methyl-3-sulfanylbutanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-methyl-3-sulfanylbutanoate
CID 137491916

Frequently Asked Questions

What is the IUPAC name of [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The IUPAC name of [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate (CID 163644704) is [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate.
What is the SMILES notation for [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The canonical SMILES for [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is CC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S.CC(S)CC(=O)OCCCCOC(=O)CC(C)S.CC(S)CC(=O)OCCn1c(=O)n(CCOC(=O)CC(C)S)c(=O)n(CCOC(=O)CC(C)S)c1=O.O=C(CCS)OCC(COCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.
What is the InChIKey of [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
The InChIKey is IHGQSVUWFRNFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O13S6.C21H33N3O9S3.C21H36O8S4.C12H22O4S2/c29-21(1-7-42)36-15-27(16-37-22(30)2-8-43,17-38-23(31)3-9-44)13-35-14-28(18-39-24(32)4-10-45,19-40-25(33)5-11-46)20-41-26(34)6-12-47;1-13(34)10-16(25)31-7-4-22-19(28)23(5-8-32-17(26)11-14(2)35)21(30)24(20(22)29)6-9-33-18(27)12-15(3)36;1-13(30)5-17(22)26-9-21(10-27-18(23)6-14(2)31,11-28-19(24)7-15(3)32)12-29-20(25)8-16(4)33;1-9(17)7-11(13)15-5-3-4-6-16-12(14)8-10(2)18/h42-47H,1-20H2;13-15,34-36H,4-12H2,1-3H3;13-16,30-33H,5-12H2,1-4H3;9-10,17-18H,3-8H2,1-2H3.
What are the key properties of [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate?
[3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate has a molecular weight of 2189.99 g/mol, XLogP of 7.33, 68 rotatable bonds, 15 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-sulfanylbutanoyloxy)-2,2-bis(3-sulfanylbutanoyloxymethyl)propyl] 3-sulfanylbutanoate;4-(3-sulfanylbutanoyloxy)butyl 3-sulfanylbutanoate;[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-sulfanylbutanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylbutanoate is sourced from PubChem (CID 163644704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).