N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide

C8H13F3N2OS — CID 102178622

IUPACN-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@](C)(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c1-6(2,3)15(14)13-7(4,5-12)8(9,10)11/h13H,1-4H3/t7-,15?/m0/s1
InChIKeyGOTNBAVZFJXZBF-CIFJEQONSA-N
MW242.27 g/mol
LogP1.88
Rot. Bonds2

About N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 102178622) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID102178622
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC NameN-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@](C)(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c1-6(2,3)15(14)13-7(4,5-12)8(9,10)11/h13H,1-4H3/t7-,15?/m0/s1
InChIKeyGOTNBAVZFJXZBF-CIFJEQONSA-N
XLogP1.88
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-cyano-2,2,2-trifluoro-1-phenylethyl]-2-methylpropane-2-sulfinamide
CID 102178621
(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide
CID 139193295
(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide
CID 139193296
carbon dioxide;2-methyl-N-(3-methylpentan-3-yl)propane-2-sulfinamide
CID 157064590
2-fluoro-2-methylpropanenitrile
CID 10129896
2-(4-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile
CID 106523230
(R)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-isocyano-1-phenylethyl]propane-2-sulfinamide
CID 134996941
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate
CID 139193294
N-[(2R)-1-[S-(2-cyanopropan-2-yl)-N-(trideuteriomethyl)sulfonimidoyl]-2-(2-fluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 134281754
(S)-2-methyl-N-[(E,2R)-1,1,1-trifluoro-2,7-diphenylhept-3-en-2-yl]propane-2-sulfinamide
CID 163849727
N-(2-cyanopropan-2-yl)propane-2-sulfinamide
CID 130992639
2-(2-chloroanilino)-3,3,3-trifluoro-2-methylpropanenitrile
CID 106523239

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide (CID 102178622) is N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@](C)(C#N)C(F)(F)F.
What is the InChIKey of N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is GOTNBAVZFJXZBF-CIFJEQONSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c1-6(2,3)15(14)13-7(4,5-12)8(9,10)11/h13H,1-4H3/t7-,15?/m0/s1.
What are the key properties of N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 242.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 102178622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).