2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide

C14H25NO3S2 — CID 169267178

IUPAC2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
SMILESCCC(OCCOCC(=O)NCC#CC(C)C)SSC
InChIInChI=1S/C14H25NO3S2/c1-5-14(20-19-4)18-10-9-17-11-13(16)15-8-6-7-12(2)3/h12,14H,5,8-11H2,1-4H3,(H,15,16)
InChIKeyDMTKJOIEQZYDQS-UHFFFAOYSA-N
MW319.49 g/mol
LogP2.54
Rot. Bonds10

About 2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide

2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide (PubChem CID 169267178) has the molecular formula C14H25NO3S2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide.

Molecular Properties

Compound Name2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
PubChem CID169267178
Molecular FormulaC14H25NO3S2
Molecular Weight319.49 g/mol
Exact Mass319.13
IUPAC Name2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
SMILESCCC(OCCOCC(=O)NCC#CC(C)C)SSC
InChIInChI=1S/C14H25NO3S2/c1-5-14(20-19-4)18-10-9-17-11-13(16)15-8-6-7-12(2)3/h12,14H,5,8-11H2,1-4H3,(H,15,16)
InChIKeyDMTKJOIEQZYDQS-UHFFFAOYSA-N
XLogP2.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide?
The IUPAC name of 2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide (CID 169267178) is 2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide.
What is the SMILES notation for 2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide?
The canonical SMILES for 2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide is CCC(OCCOCC(=O)NCC#CC(C)C)SSC.
What is the InChIKey of 2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide?
The InChIKey is DMTKJOIEQZYDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S2/c1-5-14(20-19-4)18-10-9-17-11-13(16)15-8-6-7-12(2)3/h12,14H,5,8-11H2,1-4H3,(H,15,16).
What are the key properties of 2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide?
2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide has a molecular weight of 319.49 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide is sourced from PubChem (CID 169267178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).