(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide

C8H11F5N2OS — CID 53343220

IUPAC(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide
SMILESCC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5N2OS/c1-6(2,3)5(4-14)15-17(16)8(12,13)7(9,10)11/h5,15H,1-3H3/t5-,17+/m1/s1
InChIKeyXBFBHRPMPZXUBD-NEXAQPNMSA-N
MW278.25 g/mol
LogP2.33
Rot. Bonds3

About (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide

(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide (PubChem CID 53343220) has the molecular formula C8H11F5N2OS and a molecular weight of 278.25 g/mol. Its IUPAC name is (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide
PubChem CID53343220
Molecular FormulaC8H11F5N2OS
Molecular Weight278.25 g/mol
Exact Mass278.05
IUPAC Name(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide
SMILESCC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H11F5N2OS/c1-6(2,3)5(4-14)15-17(16)8(12,13)7(9,10)11/h5,15H,1-3H3/t5-,17+/m1/s1
InChIKeyXBFBHRPMPZXUBD-NEXAQPNMSA-N
XLogP2.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide?
The IUPAC name of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide (CID 53343220) is (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide is CC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide?
The InChIKey is XBFBHRPMPZXUBD-NEXAQPNMSA-N. The full InChI is InChI=1S/C8H11F5N2OS/c1-6(2,3)5(4-14)15-17(16)8(12,13)7(9,10)11/h5,15H,1-3H3/t5-,17+/m1/s1.
What are the key properties of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide?
(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide has a molecular weight of 278.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide is sourced from PubChem (CID 53343220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).