N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide

C11H23FN2O2S2 — CID 138727900

IUPACN-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide
SMILESCSSCC(=O)NCC(F)COCCNC(C)C
InChIInChI=1S/C11H23FN2O2S2/c1-9(2)13-4-5-16-7-10(12)6-14-11(15)8-18-17-3/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyIEOSDSMONSROPZ-UHFFFAOYSA-N
MW298.45 g/mol
LogP1.47
Rot. Bonds11

About N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide

N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide (PubChem CID 138727900) has the molecular formula C11H23FN2O2S2 and a molecular weight of 298.45 g/mol. Its IUPAC name is N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide
PubChem CID138727900
Molecular FormulaC11H23FN2O2S2
Molecular Weight298.45 g/mol
Exact Mass298.12
IUPAC NameN-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide
SMILESCSSCC(=O)NCC(F)COCCNC(C)C
InChIInChI=1S/C11H23FN2O2S2/c1-9(2)13-4-5-16-7-10(12)6-14-11(15)8-18-17-3/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyIEOSDSMONSROPZ-UHFFFAOYSA-N
XLogP1.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide?
The IUPAC name of N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide (CID 138727900) is N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide.
What is the SMILES notation for N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide?
The canonical SMILES for N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide is CSSCC(=O)NCC(F)COCCNC(C)C.
What is the InChIKey of N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide?
The InChIKey is IEOSDSMONSROPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23FN2O2S2/c1-9(2)13-4-5-16-7-10(12)6-14-11(15)8-18-17-3/h9-10,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide?
N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide has a molecular weight of 298.45 g/mol, XLogP of 1.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[2-(propan-2-ylamino)ethoxy]propyl]-2-(methyldisulfanyl)acetamide is sourced from PubChem (CID 138727900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).