2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate

C13H24O4S2 — CID 87208320

IUPAC2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate
SMILESCCC(S)CC(=O)OCC(C)OC(=O)CC(S)CC
InChIInChI=1S/C13H24O4S2/c1-4-10(18)6-12(14)16-8-9(3)17-13(15)7-11(19)5-2/h9-11,18-19H,4-8H2,1-3H3
InChIKeyZVLHJMYLLYRAED-UHFFFAOYSA-N
MW308.47 g/mol
LogP2.66
Rot. Bonds9

About 2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate

2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate (PubChem CID 87208320) has the molecular formula C13H24O4S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate.

Molecular Properties

Compound Name2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate
PubChem CID87208320
Molecular FormulaC13H24O4S2
Molecular Weight308.47 g/mol
Exact Mass308.11
IUPAC Name2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate
SMILESCCC(S)CC(=O)OCC(C)OC(=O)CC(S)CC
InChIInChI=1S/C13H24O4S2/c1-4-10(18)6-12(14)16-8-9(3)17-13(15)7-11(19)5-2/h9-11,18-19H,4-8H2,1-3H3
InChIKeyZVLHJMYLLYRAED-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.66
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-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate?
The IUPAC name of 2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate (CID 87208320) is 2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate.
What is the SMILES notation for 2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate?
The canonical SMILES for 2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate is CCC(S)CC(=O)OCC(C)OC(=O)CC(S)CC.
What is the InChIKey of 2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate?
The InChIKey is ZVLHJMYLLYRAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S2/c1-4-10(18)6-12(14)16-8-9(3)17-13(15)7-11(19)5-2/h9-11,18-19H,4-8H2,1-3H3.
What are the key properties of 2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate?
2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate has a molecular weight of 308.47 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylpentanoyloxy)propyl 3-sulfanylpentanoate is sourced from PubChem (CID 87208320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).