[5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate

C25H40O9S4 — CID 102080610

IUPAC[5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate
SMILESCCOC(=S)SC(CCC(=O)CCC(SC(=S)OCC)C(CCCCOC(C)=O)OC(C)=O)COC(C)=O
InChIInChI=1S/C25H40O9S4/c1-6-30-24(35)37-21(16-33-18(4)27)13-11-20(29)12-14-23(38-25(36)31-7-2)22(34-19(5)28)10-8-9-15-32-17(3)26/h21-23H,6-16H2,1-5H3
InChIKeyINIAAYONDAIFCJ-UHFFFAOYSA-N
MW612.85 g/mol
LogP5.19
Rot. Bonds19

About [5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate

[5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate (PubChem CID 102080610) has the molecular formula C25H40O9S4 and a molecular weight of 612.85 g/mol. Its IUPAC name is [5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate.

Molecular Properties

Compound Name[5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate
PubChem CID102080610
Molecular FormulaC25H40O9S4
Molecular Weight612.85 g/mol
Exact Mass612.16
IUPAC Name[5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate
SMILESCCOC(=S)SC(CCC(=O)CCC(SC(=S)OCC)C(CCCCOC(C)=O)OC(C)=O)COC(C)=O
InChIInChI=1S/C25H40O9S4/c1-6-30-24(35)37-21(16-33-18(4)27)13-11-20(29)12-14-23(38-25(36)31-7-2)22(34-19(5)28)10-8-9-15-32-17(3)26/h21-23H,6-16H2,1-5H3
InChIKeyINIAAYONDAIFCJ-UHFFFAOYSA-N
XLogP5.19
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.85
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[9-Acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate
CID 134998968
[1-Methylsulfanyl-3-(6-oxoheptylsulfanylcarbonylsulfanyl)propan-2-yl] dodecanoate
CID 88572148
Diethyl 4,9-bis(ethoxycarbothioylsulfanyl)dodecanedioate
CID 130274349
Butane;diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate
CID 130277169
Diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate
CID 130277170
Dimethyl 10,16-bis(ethoxycarbothioylsulfanyl)-13-oxopentacosanedioate
CID 135345905
[8-(2-Hydroxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl] 5-hydroxy-8-(2-hydroxyethylsulfanyl)decanoate
CID 165154858
3-[10-[8-(2-Carboxyethylsulfanyl)-1-[2-(2-methoxyethoxy)ethoxy]-1-oxodecan-5-yl]oxy-6-hydroxy-10-oxodecan-3-yl]sulfanylpropanoic acid
CID 165154869
Methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate
CID 10407210
[1,5-Bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate
CID 11619729
[5,12-Diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxododecyl] acetate
CID 16215001
[10-Acetyloxy-3,9-bis(ethoxycarbothioylsulfanyl)-6-oxopentadecyl] acetate
CID 102080611

Frequently Asked Questions

What is the IUPAC name of [5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate?
The IUPAC name of [5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate (CID 102080610) is [5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate.
What is the SMILES notation for [5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate?
The canonical SMILES for [5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate is CCOC(=S)SC(CCC(=O)CCC(SC(=S)OCC)C(CCCCOC(C)=O)OC(C)=O)COC(C)=O.
What is the InChIKey of [5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate?
The InChIKey is INIAAYONDAIFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O9S4/c1-6-30-24(35)37-21(16-33-18(4)27)13-11-20(29)12-14-23(38-25(36)31-7-2)22(34-19(5)28)10-8-9-15-32-17(3)26/h21-23H,6-16H2,1-5H3.
What are the key properties of [5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate?
[5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate has a molecular weight of 612.85 g/mol, XLogP of 5.19, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5,13-diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate is sourced from PubChem (CID 102080610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).