diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate

C20H34O6S4 — CID 130277170

IUPACdiethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate
SMILESCCOC(=O)CCC(CCC(CCC(=O)OCC)SC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C20H34O6S4/c1-5-23-17(21)13-11-15(29-19(27)25-7-3)9-10-16(30-20(28)26-8-4)12-14-18(22)24-6-2/h15-16H,5-14H2,1-4H3
InChIKeyMGDPVDGEISFCLO-UHFFFAOYSA-N
MW498.75 g/mol
LogP5.30
Rot. Bonds15

About diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate

diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate (PubChem CID 130277170) has the molecular formula C20H34O6S4 and a molecular weight of 498.75 g/mol. Its IUPAC name is diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate.

Molecular Properties

Compound Namediethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate
PubChem CID130277170
Molecular FormulaC20H34O6S4
Molecular Weight498.75 g/mol
Exact Mass498.12
IUPAC Namediethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate
SMILESCCOC(=O)CCC(CCC(CCC(=O)OCC)SC(=S)OCC)SC(=S)OCC
InChIInChI=1S/C20H34O6S4/c1-5-23-17(21)13-11-15(29-19(27)25-7-3)9-10-16(30-20(28)26-8-4)12-14-18(22)24-6-2/h15-16H,5-14H2,1-4H3
InChIKeyMGDPVDGEISFCLO-UHFFFAOYSA-N
XLogP5.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Docosanoic acid, thiodi-2,1-ethanediyl ester
CID 3046169
Dodecanoic acid, 1,1'-(thiodi-2,1-ethanediyl) ester
CID 77958
Methyl 6,8-bis(4-methylsulfanylbutanoylsulfanyl)octanoate
CID 46887350
Dodecanoic acid, 1,1',1''-((butylstannylidyne)tris(thio-2,1-ethanediyl)) ester
CID 111802
9,10-Bis(methylthio)octadecanoic acid, methyl ester
CID 612462
Methyl 9-thia-octadecanoate
CID 4283518
Octadecanoic acid, 1,1'-(thiodi-2,1-ethanediyl) ester
CID 77959
Nonanoic acid, 1,1',1''-[(methylstannylidyne)tris(thio-2,1-ethanediyl)] ester
CID 100961
Dodecanoic acid, 1,1'-[(dimethylstannylene)bis(thio-2,1-ethanediyl)] ester
CID 9576568
Tetradecanoic acid, 1,1'-((dimethylstannylene)bis(thio-2,1-ethanediyl)) ester
CID 9576570
Dodecanoic acid, 1,1'-[(dibutylstannylene)bis(thio-2,1-ethanediyl)] ester
CID 9576745
2-Methylthioethyl palmitate
CID 263209

Frequently Asked Questions

What is the IUPAC name of diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate?
The IUPAC name of diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate (CID 130277170) is diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate.
What is the SMILES notation for diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate?
The canonical SMILES for diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate is CCOC(=O)CCC(CCC(CCC(=O)OCC)SC(=S)OCC)SC(=S)OCC.
What is the InChIKey of diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate?
The InChIKey is MGDPVDGEISFCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6S4/c1-5-23-17(21)13-11-15(29-19(27)25-7-3)9-10-16(30-20(28)26-8-4)12-14-18(22)24-6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate?
diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate has a molecular weight of 498.75 g/mol, XLogP of 5.30, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,7-bis(ethoxycarbothioylsulfanyl)decanedioate is sourced from PubChem (CID 130277170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).