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

C7H11F3N2OS — CID 53343222

IUPAC(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide
SMILESCC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2OS/c1-6(2,3)5(4-11)12-14(13)7(8,9)10/h5,12H,1-3H3/t5-,14+/m1/s1
InChIKeyPKMCLWOTXQPTRH-YYNRFHATSA-N
MW228.24 g/mol
LogP1.70
Rot. Bonds2

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

(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide (PubChem CID 53343222) has the molecular formula C7H11F3N2OS and a molecular weight of 228.24 g/mol. Its IUPAC name is (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide
PubChem CID53343222
Molecular FormulaC7H11F3N2OS
Molecular Weight228.24 g/mol
Exact Mass228.05
IUPAC Name(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide
SMILESCC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)F
InChIInChI=1S/C7H11F3N2OS/c1-6(2,3)5(4-11)12-14(13)7(8,9)10/h5,12H,1-3H3/t5-,14+/m1/s1
InChIKeyPKMCLWOTXQPTRH-YYNRFHATSA-N
XLogP1.70
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide?
The IUPAC name of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide (CID 53343222) is (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide is CC(C)(C)[C@@H](C#N)N[S@@](=O)C(F)(F)F.
What is the InChIKey of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide?
The InChIKey is PKMCLWOTXQPTRH-YYNRFHATSA-N. The full InChI is InChI=1S/C7H11F3N2OS/c1-6(2,3)5(4-11)12-14(13)7(8,9)10/h5,12H,1-3H3/t5-,14+/m1/s1.
What are the key properties of (S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide?
(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,1-trifluoromethanesulfinamide has a molecular weight of 228.24 g/mol, XLogP of 1.70, 2 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]-1,1,1-trifluoromethanesulfinamide is sourced from PubChem (CID 53343222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).