ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate

C17H34O2S4 — CID 548405

IUPACethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate
SMILESCCOC(=O)CCC(SC)C(CCCCC(CSC)SC)SC
InChIInChI=1S/C17H34O2S4/c1-6-19-17(18)12-11-16(23-5)15(22-4)10-8-7-9-14(21-3)13-20-2/h14-16H,6-13H2,1-5H3
InChIKeyAROBLIDFQUZAHP-UHFFFAOYSA-N
MW398.73 g/mol
LogP5.45
Rot. Bonds15

About ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate

ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate (PubChem CID 548405) has the molecular formula C17H34O2S4 and a molecular weight of 398.73 g/mol. Its IUPAC name is ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate.

Molecular Properties

Compound Nameethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate
PubChem CID548405
Molecular FormulaC17H34O2S4
Molecular Weight398.73 g/mol
Exact Mass398.14
IUPAC Nameethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate
SMILESCCOC(=O)CCC(SC)C(CCCCC(CSC)SC)SC
InChIInChI=1S/C17H34O2S4/c1-6-19-17(18)12-11-16(23-5)15(22-4)10-8-7-9-14(21-3)13-20-2/h14-16H,6-13H2,1-5H3
InChIKeyAROBLIDFQUZAHP-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.73
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 137251
2-Mercaptoethyl palmitate
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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
Didodecyl 3,3''-dithiodipropionate
CID 139587155
Methyl 9,12-epithiostearate
CID 598645
9,10-Bis(methylthio)octadecanoic acid, methyl ester
CID 612462
Methyl 9-thia-octadecanoate
CID 4283518
7-Thia-15-pentadecanolide
CID 10634975

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate?
The IUPAC name of ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate (CID 548405) is ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate.
What is the SMILES notation for ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate?
The canonical SMILES for ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate is CCOC(=O)CCC(SC)C(CCCCC(CSC)SC)SC.
What is the InChIKey of ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate?
The InChIKey is AROBLIDFQUZAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2S4/c1-6-19-17(18)12-11-16(23-5)15(22-4)10-8-7-9-14(21-3)13-20-2/h14-16H,6-13H2,1-5H3.
What are the key properties of ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate?
ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate has a molecular weight of 398.73 g/mol, XLogP of 5.45, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,10,11-tetrakis(methylsulfanyl)undecanoate is sourced from PubChem (CID 548405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).