[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate

C24H40O7S4 — CID 134998968

IUPAC[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate
SMILESCCCCCC(OC(C)=O)C(CCC(=O)CCC(COC(C)=O)SC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C24H40O7S4/c1-6-9-10-11-21(31-18(5)26)22(35-24(33)29-8-3)15-13-19(27)12-14-20(16-30-17(4)25)34-23(32)28-7-2/h20-22H,6-16H2,1-5H3
InChIKeyINXBNILWQPYNTE-UHFFFAOYSA-N
MW568.85 g/mol
LogP6.04
Rot. Bonds18

About [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate

[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate (PubChem CID 134998968) has the molecular formula C24H40O7S4 and a molecular weight of 568.85 g/mol. Its IUPAC name is [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate.

Molecular Properties

Compound Name[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate
PubChem CID134998968
Molecular FormulaC24H40O7S4
Molecular Weight568.85 g/mol
Exact Mass568.17
IUPAC Name[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate
SMILESCCCCCC(OC(C)=O)C(CCC(=O)CCC(COC(C)=O)SC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C24H40O7S4/c1-6-9-10-11-21(31-18(5)26)22(35-24(33)29-8-3)15-13-19(27)12-14-20(16-30-17(4)25)34-23(32)28-7-2/h20-22H,6-16H2,1-5H3
InChIKeyINXBNILWQPYNTE-UHFFFAOYSA-N
XLogP6.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.85
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-(Ethoxycarbonothioylthio)-7-acetoxy-8,8,8-trifluoro-2-octanone
CID 59790403
(4-Ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) butanoate
CID 142872871
(4-Ethoxycarbothioylsulfanyl-1,1,1-trifluoro-7-oxooctan-2-yl) acetate;methane
CID 158309144
[9-Acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-10,10-dimethyl-5-oxoundecyl] acetate
CID 102080609
[5,13-Diacetyloxy-6,12-bis(ethoxycarbothioylsulfanyl)-9-oxotridecyl] acetate
CID 102080610
1,2-Dioctanoyloxy-3-methylthio-propane
CID 129724192
13,14-Di(methylthio)docosanolide
CID 129856628
Ethyl 4,5,10,11-tetrakis(methylthio)undecanoate
CID 548405
Ethyl 6,8-bis(acetyloxymethylsulfanyl)octanoate
CID 10068359
Propan-2-yl 6-(1-oxo-1-propan-2-yloxyundecan-6-yl)sulfanylundecanoate
CID 20470247
6-[3-[3-[3-(6-Oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
CID 20633539
2,3-Bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate
CID 21328923

Frequently Asked Questions

What is the IUPAC name of [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate?
The IUPAC name of [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate (CID 134998968) is [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate.
What is the SMILES notation for [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate?
The canonical SMILES for [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate is CCCCCC(OC(C)=O)C(CCC(=O)CCC(COC(C)=O)SC(=S)OCC)SC(=S)OCC.
What is the InChIKey of [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate?
The InChIKey is INXBNILWQPYNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O7S4/c1-6-9-10-11-21(31-18(5)26)22(35-24(33)29-8-3)15-13-19(27)12-14-20(16-30-17(4)25)34-23(32)28-7-2/h20-22H,6-16H2,1-5H3.
What are the key properties of [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate?
[9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate has a molecular weight of 568.85 g/mol, XLogP of 6.04, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate is sourced from PubChem (CID 134998968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).