6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate

C18H30O6S4 — CID 59620826

IUPAC6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCOC(=S)SC(C)C(=O)OCCCCCCOC(=O)C(C)SC(=S)OCC
InChIInChI=1S/C18H30O6S4/c1-5-21-17(25)27-13(3)15(19)23-11-9-7-8-10-12-24-16(20)14(4)28-18(26)22-6-2/h13-14H,5-12H2,1-4H3
InChIKeyWHESRVNEIXVJOI-UHFFFAOYSA-N
MW470.70 g/mol
LogP4.52
Rot. Bonds13

About 6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate

6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate (PubChem CID 59620826) has the molecular formula C18H30O6S4 and a molecular weight of 470.70 g/mol. Its IUPAC name is 6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate.

Molecular Properties

Compound Name6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate
PubChem CID59620826
Molecular FormulaC18H30O6S4
Molecular Weight470.70 g/mol
Exact Mass470.09
IUPAC Name6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCOC(=S)SC(C)C(=O)OCCCCCCOC(=O)C(C)SC(=S)OCC
InChIInChI=1S/C18H30O6S4/c1-5-21-17(25)27-13(3)15(19)23-11-9-7-8-10-12-24-16(20)14(4)28-18(26)22-6-2/h13-14H,5-12H2,1-4H3
InChIKeyWHESRVNEIXVJOI-UHFFFAOYSA-N
XLogP4.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.70
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate?
The IUPAC name of 6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate (CID 59620826) is 6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate.
What is the SMILES notation for 6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate?
The canonical SMILES for 6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate is CCOC(=S)SC(C)C(=O)OCCCCCCOC(=O)C(C)SC(=S)OCC.
What is the InChIKey of 6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate?
The InChIKey is WHESRVNEIXVJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6S4/c1-5-21-17(25)27-13(3)15(19)23-11-9-7-8-10-12-24-16(20)14(4)28-18(26)22-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of 6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate?
6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate has a molecular weight of 470.70 g/mol, XLogP of 4.52, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxycarbothioylsulfanylpropanoyloxy)hexyl 2-ethoxycarbothioylsulfanylpropanoate is sourced from PubChem (CID 59620826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).