ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate

C14H26O2S2 — CID 57101136

IUPACethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate
SMILESCCCC(=S)C(CCS)CCCCC(=O)OCC
InChIInChI=1S/C14H26O2S2/c1-3-7-13(18)12(10-11-17)8-5-6-9-14(15)16-4-2/h12,17H,3-11H2,1-2H3
InChIKeyYKJCPRNGZOVZJI-UHFFFAOYSA-N
MW290.49 g/mol
LogP4.22
Rot. Bonds11

About ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate

ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate (PubChem CID 57101136) has the molecular formula C14H26O2S2 and a molecular weight of 290.49 g/mol. Its IUPAC name is ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate.

Molecular Properties

Compound Nameethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate
PubChem CID57101136
Molecular FormulaC14H26O2S2
Molecular Weight290.49 g/mol
Exact Mass290.14
IUPAC Nameethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate
SMILESCCCC(=S)C(CCS)CCCCC(=O)OCC
InChIInChI=1S/C14H26O2S2/c1-3-7-13(18)12(10-11-17)8-5-6-9-14(15)16-4-2/h12,17H,3-11H2,1-2H3
InChIKeyYKJCPRNGZOVZJI-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate?
The IUPAC name of ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate (CID 57101136) is ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate.
What is the SMILES notation for ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate?
The canonical SMILES for ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate is CCCC(=S)C(CCS)CCCCC(=O)OCC.
What is the InChIKey of ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate?
The InChIKey is YKJCPRNGZOVZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S2/c1-3-7-13(18)12(10-11-17)8-5-6-9-14(15)16-4-2/h12,17H,3-11H2,1-2H3.
What are the key properties of ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate?
ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate has a molecular weight of 290.49 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-sulfanylethyl)-7-sulfanylidenedecanoate is sourced from PubChem (CID 57101136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).