[2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate

C15H28O4S2 — CID 87085461

IUPAC[2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate
SMILESCCCCC(CC)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C15H28O4S2/c1-3-5-8-15(4-2,11-18-13(16)6-9-20)12-19-14(17)7-10-21/h20-21H,3-12H2,1-2H3
InChIKeyZYUQBPYQVQPXIM-UHFFFAOYSA-N
MW336.52 g/mol
LogP3.30
Rot. Bonds12

About [2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate

[2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate (PubChem CID 87085461) has the molecular formula C15H28O4S2 and a molecular weight of 336.52 g/mol. Its IUPAC name is [2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate
PubChem CID87085461
Molecular FormulaC15H28O4S2
Molecular Weight336.52 g/mol
Exact Mass336.14
IUPAC Name[2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate
SMILESCCCCC(CC)(COC(=O)CCS)COC(=O)CCS
InChIInChI=1S/C15H28O4S2/c1-3-5-8-15(4-2,11-18-13(16)6-9-20)12-19-14(17)7-10-21/h20-21H,3-12H2,1-2H3
InChIKeyZYUQBPYQVQPXIM-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate?
The IUPAC name of [2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate (CID 87085461) is [2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate is CCCCC(CC)(COC(=O)CCS)COC(=O)CCS.
What is the InChIKey of [2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate?
The InChIKey is ZYUQBPYQVQPXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4S2/c1-3-5-8-15(4-2,11-18-13(16)6-9-20)12-19-14(17)7-10-21/h20-21H,3-12H2,1-2H3.
What are the key properties of [2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate?
[2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate has a molecular weight of 336.52 g/mol, XLogP of 3.30, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-(3-sulfanylpropanoyloxymethyl)hexyl] 3-sulfanylpropanoate is sourced from PubChem (CID 87085461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).