[1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate

C19H32O5S4 — CID 11619729

IUPAC[1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate
SMILESCCCCCC(OC(C)=O)C(CCC(=O)CSC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C19H32O5S4/c1-5-8-9-10-16(24-14(4)20)17(28-19(26)23-7-3)12-11-15(21)13-27-18(25)22-6-2/h16-17H,5-13H2,1-4H3
InChIKeyMDUYMDMXUHTKGL-UHFFFAOYSA-N
MW468.73 g/mol
LogP5.33
Rot. Bonds14

About [1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate

[1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate (PubChem CID 11619729) has the molecular formula C19H32O5S4 and a molecular weight of 468.73 g/mol. Its IUPAC name is [1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate.

Molecular Properties

Compound Name[1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate
PubChem CID11619729
Molecular FormulaC19H32O5S4
Molecular Weight468.73 g/mol
Exact Mass468.11
IUPAC Name[1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate
SMILESCCCCCC(OC(C)=O)C(CCC(=O)CSC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C19H32O5S4/c1-5-8-9-10-16(24-14(4)20)17(28-19(26)23-7-3)12-11-15(21)13-27-18(25)22-6-2/h16-17H,5-13H2,1-4H3
InChIKeyMDUYMDMXUHTKGL-UHFFFAOYSA-N
XLogP5.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[2,6-Bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate
CID 102080605
[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
[9-Acetyloxy-2,8-bis(ethoxycarbothioylsulfanyl)-5-oxotetradecyl] acetate
CID 134998968
Ethyl 4,5,10,11-tetrakis(methylthio)undecanoate
CID 548405
Propan-2-yl 6-(1-oxo-1-propan-2-yloxyundecan-6-yl)sulfanylundecanoate
CID 20470247
[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
Methyl 9-dodecanoyloxy-10-methylsulfanyldodecanoate
CID 137426926

Frequently Asked Questions

What is the IUPAC name of [1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate?
The IUPAC name of [1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate (CID 11619729) is [1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate.
What is the SMILES notation for [1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate?
The canonical SMILES for [1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate is CCCCCC(OC(C)=O)C(CCC(=O)CSC(=S)OCC)SC(=S)OCC.
What is the InChIKey of [1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate?
The InChIKey is MDUYMDMXUHTKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5S4/c1-5-8-9-10-16(24-14(4)20)17(28-19(26)23-7-3)12-11-15(21)13-27-18(25)22-6-2/h16-17H,5-13H2,1-4H3.
What are the key properties of [1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate?
[1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate has a molecular weight of 468.73 g/mol, XLogP of 5.33, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5-bis(ethoxycarbothioylsulfanyl)-2-oxoundecan-6-yl] acetate is sourced from PubChem (CID 11619729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).