2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate

C12H22O5S2 — CID 20564980

IUPAC2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate
SMILESCCC(S)C(=O)OCCOCCOC(=O)C(S)CC
InChIInChI=1S/C12H22O5S2/c1-3-9(18)11(13)16-7-5-15-6-8-17-12(14)10(19)4-2/h9-10,18-19H,3-8H2,1-2H3
InChIKeyAQQBUWUTZMRERA-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.51
Rot. Bonds10

About 2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate

2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate (PubChem CID 20564980) has the molecular formula C12H22O5S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate.

Molecular Properties

Compound Name2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate
PubChem CID20564980
Molecular FormulaC12H22O5S2
Molecular Weight310.44 g/mol
Exact Mass310.09
IUPAC Name2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate
SMILESCCC(S)C(=O)OCCOCCOC(=O)C(S)CC
InChIInChI=1S/C12H22O5S2/c1-3-9(18)11(13)16-7-5-15-6-8-17-12(14)10(19)4-2/h9-10,18-19H,3-8H2,1-2H3
InChIKeyAQQBUWUTZMRERA-UHFFFAOYSA-N
XLogP1.51
TPSA61.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate?
The IUPAC name of 2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate (CID 20564980) is 2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate.
What is the SMILES notation for 2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate?
The canonical SMILES for 2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate is CCC(S)C(=O)OCCOCCOC(=O)C(S)CC.
What is the InChIKey of 2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate?
The InChIKey is AQQBUWUTZMRERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S2/c1-3-9(18)11(13)16-7-5-15-6-8-17-12(14)10(19)4-2/h9-10,18-19H,3-8H2,1-2H3.
What are the key properties of 2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate?
2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate has a molecular weight of 310.44 g/mol, XLogP of 1.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-sulfanylbutanoyloxy)ethoxy]ethyl 2-sulfanylbutanoate is sourced from PubChem (CID 20564980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).