2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate

C20H34O5S3 — CID 21328923

IUPAC2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate
SMILESCC(=O)SCCCCCCCCCCC(=O)OCC(CSC(C)=O)SC(C)=O
InChIInChI=1S/C20H34O5S3/c1-16(21)26-13-11-9-7-5-4-6-8-10-12-20(24)25-14-19(28-18(3)23)15-27-17(2)22/h19H,4-15H2,1-3H3
InChIKeyKNMMUUIEJLFRDL-UHFFFAOYSA-N
MW450.69 g/mol
LogP5.25
Rot. Bonds16

About 2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate

2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate (PubChem CID 21328923) has the molecular formula C20H34O5S3 and a molecular weight of 450.69 g/mol. Its IUPAC name is 2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate.

Molecular Properties

Compound Name2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate
PubChem CID21328923
Molecular FormulaC20H34O5S3
Molecular Weight450.69 g/mol
Exact Mass450.16
IUPAC Name2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate
SMILESCC(=O)SCCCCCCCCCCC(=O)OCC(CSC(C)=O)SC(C)=O
InChIInChI=1S/C20H34O5S3/c1-16(21)26-13-11-9-7-5-4-6-8-10-12-20(24)25-14-19(28-18(3)23)15-27-17(2)22/h19H,4-15H2,1-3H3
InChIKeyKNMMUUIEJLFRDL-UHFFFAOYSA-N
XLogP5.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate?
The IUPAC name of 2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate (CID 21328923) is 2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate.
What is the SMILES notation for 2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate?
The canonical SMILES for 2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate is CC(=O)SCCCCCCCCCCC(=O)OCC(CSC(C)=O)SC(C)=O.
What is the InChIKey of 2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate?
The InChIKey is KNMMUUIEJLFRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5S3/c1-16(21)26-13-11-9-7-5-4-6-8-10-12-20(24)25-14-19(28-18(3)23)15-27-17(2)22/h19H,4-15H2,1-3H3.
What are the key properties of 2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate?
2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate has a molecular weight of 450.69 g/mol, XLogP of 5.25, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(acetylsulfanyl)propyl 11-acetylsulfanylundecanoate is sourced from PubChem (CID 21328923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).