N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide

C9H16F3NO2S2 — CID 147161580

IUPACN-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCCOCSSC(C)(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S2/c1-4-15-6-16-17-8(2,3)5-13-7(14)9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyBVYIMFPSGRNZLF-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.82
Rot. Bonds7

About N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide

N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 147161580) has the molecular formula C9H16F3NO2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide
PubChem CID147161580
Molecular FormulaC9H16F3NO2S2
Molecular Weight291.36 g/mol
Exact Mass291.06
IUPAC NameN-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCCOCSSC(C)(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2S2/c1-4-15-6-16-17-8(2,3)5-13-7(14)9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyBVYIMFPSGRNZLF-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide (CID 147161580) is N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide is CCOCSSC(C)(C)CNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide?
The InChIKey is BVYIMFPSGRNZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S2/c1-4-15-6-16-17-8(2,3)5-13-7(14)9(10,11)12/h4-6H2,1-3H3,(H,13,14).
What are the key properties of N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide?
N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 291.36 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethoxymethyldisulfanyl)-2-methylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 147161580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).