2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate

C14H27NO6S3 — CID 11654263

IUPAC2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCSSCCOC(=O)NS(C)(=O)=O
InChIInChI=1S/C14H27NO6S3/c1-4-6-12(7-5-2)13(16)20-8-10-22-23-11-9-21-14(17)15-24(3,18)19/h12H,4-11H2,1-3H3,(H,15,17)
InChIKeyFLNOZVSVSVLWDW-UHFFFAOYSA-N
MW401.57 g/mol
LogP2.81
Rot. Bonds13

About 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate

2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate (PubChem CID 11654263) has the molecular formula C14H27NO6S3 and a molecular weight of 401.57 g/mol. Its IUPAC name is 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate.

Molecular Properties

Compound Name2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate
PubChem CID11654263
Molecular FormulaC14H27NO6S3
Molecular Weight401.57 g/mol
Exact Mass401.10
IUPAC Name2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate
SMILESCCCC(CCC)C(=O)OCCSSCCOC(=O)NS(C)(=O)=O
InChIInChI=1S/C14H27NO6S3/c1-4-6-12(7-5-2)13(16)20-8-10-22-23-11-9-21-14(17)15-24(3,18)19/h12H,4-11H2,1-3H3,(H,15,17)
InChIKeyFLNOZVSVSVLWDW-UHFFFAOYSA-N
XLogP2.81
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate?
The IUPAC name of 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate (CID 11654263) is 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate.
What is the SMILES notation for 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate?
The canonical SMILES for 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate is CCCC(CCC)C(=O)OCCSSCCOC(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate?
The InChIKey is FLNOZVSVSVLWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO6S3/c1-4-6-12(7-5-2)13(16)20-8-10-22-23-11-9-21-14(17)15-24(3,18)19/h12H,4-11H2,1-3H3,(H,15,17).
What are the key properties of 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate?
2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate has a molecular weight of 401.57 g/mol, XLogP of 2.81, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylsulfonylcarbamoyloxy)ethyldisulfanyl]ethyl 2-propylpentanoate is sourced from PubChem (CID 11654263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).