1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide

C7H11F6NOS2 — CID 126606265

IUPAC1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide
SMILESCCC(CC)N(SC(F)(F)F)S(=O)C(F)(F)F
InChIInChI=1S/C7H11F6NOS2/c1-3-5(4-2)14(16-6(8,9)10)17(15)7(11,12)13/h5H,3-4H2,1-2H3
InChIKeyXFQVUKVGZIDNLF-UHFFFAOYSA-N
MW303.29 g/mol
LogP3.83
Rot. Bonds5

About 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide

1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide (PubChem CID 126606265) has the molecular formula C7H11F6NOS2 and a molecular weight of 303.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide
PubChem CID126606265
Molecular FormulaC7H11F6NOS2
Molecular Weight303.29 g/mol
Exact Mass303.02
IUPAC Name1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide
SMILESCCC(CC)N(SC(F)(F)F)S(=O)C(F)(F)F
InChIInChI=1S/C7H11F6NOS2/c1-3-5(4-2)14(16-6(8,9)10)17(15)7(11,12)13/h5H,3-4H2,1-2H3
InChIKeyXFQVUKVGZIDNLF-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide?
The IUPAC name of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide (CID 126606265) is 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide.
What is the SMILES notation for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide?
The canonical SMILES for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide is CCC(CC)N(SC(F)(F)F)S(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide?
The InChIKey is XFQVUKVGZIDNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F6NOS2/c1-3-5(4-2)14(16-6(8,9)10)17(15)7(11,12)13/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide?
1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide has a molecular weight of 303.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-pentan-3-yl-N-(trifluoromethylsulfanyl)methanesulfinamide is sourced from PubChem (CID 126606265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).