N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide

C11H16F3NOS2 — CID 59653301

IUPACN-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide
SMILESO=S(=S)(NCCCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C11H16F3NOS2/c12-11(13,14)18(16,17)15-5-1-2-9-6-8-3-4-10(9)7-8/h3-4,8-10,15H,1-2,5-7H2
InChIKeyZOZUHUPMAIBZAU-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.75
Rot. Bonds5

About N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide

N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide (PubChem CID 59653301) has the molecular formula C11H16F3NOS2 and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide.

Molecular Properties

Compound NameN-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide
PubChem CID59653301
Molecular FormulaC11H16F3NOS2
Molecular Weight299.38 g/mol
Exact Mass299.06
IUPAC NameN-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide
SMILESO=S(=S)(NCCCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C11H16F3NOS2/c12-11(13,14)18(16,17)15-5-1-2-9-6-8-3-4-10(9)7-8/h3-4,8-10,15H,1-2,5-7H2
InChIKeyZOZUHUPMAIBZAU-UHFFFAOYSA-N
XLogP2.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide?
The IUPAC name of N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide (CID 59653301) is N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide.
What is the SMILES notation for N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide?
The canonical SMILES for N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide is O=S(=S)(NCCCC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide?
The InChIKey is ZOZUHUPMAIBZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NOS2/c12-11(13,14)18(16,17)15-5-1-2-9-6-8-3-4-10(9)7-8/h3-4,8-10,15H,1-2,5-7H2.
What are the key properties of N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide?
N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide has a molecular weight of 299.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bicyclo[2.2.1]hept-5-enyl)propyl]-1,1,1-trifluoromethanesulfonothioamide is sourced from PubChem (CID 59653301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).