(S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide

C11H19F3N2OS — CID 157031595

IUPAC(S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](C#N)CC(C)(C)C(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c1-9(2,3)18(17)16-8(7-15)6-10(4,5)11(12,13)14/h8,16H,6H2,1-5H3/t8-,18-/m0/s1
InChIKeyLGBVPPPYKFLKNB-ASCAZGACSA-N
MW284.35 g/mol
LogP2.91
Rot. Bonds4

About (S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide (PubChem CID 157031595) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is (S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
PubChem CID157031595
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name(S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](C#N)CC(C)(C)C(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c1-9(2,3)18(17)16-8(7-15)6-10(4,5)11(12,13)14/h8,16H,6H2,1-5H3/t8-,18-/m0/s1
InChIKeyLGBVPPPYKFLKNB-ASCAZGACSA-N
XLogP2.91
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 164536475
N-[4-cyano-4-(trifluoromethyl)cyclohexyl]-2-methylpropane-2-sulfinamide
CID 167064890
N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
CID 167245879
Tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium
CID 174220387
tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium
CID 175397420
(S)-N-[(1S)-1-cyano-5,5-difluoro-4,4-dimethylheptyl]-2-methylpropane-2-sulfinamide;molecular hydrogen
CID 178159945
N-[(1S)-1-cyano-5,5,5-trifluoro-4,4-dimethylpentyl]-2-methylpropane-2-sulfinamide
CID 178160482
(R)-N-[(2R)-1-cyano-3,3-dimethylbutan-2-yl]-2-methylpropane-2-sulfinamide
CID 135006489
(S)-N-[(1R)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide
CID 53342835
(S)-N-[(1R)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
CID 53343022
(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,2-pentafluoroethanesulfinamide
CID 53343220
(S)-N-[(1S)-1-cyano-2,2-dimethylpropyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
CID 53343221

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide (CID 157031595) is (S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@H](C#N)CC(C)(C)C(F)(F)F.
What is the InChIKey of (S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide?
The InChIKey is LGBVPPPYKFLKNB-ASCAZGACSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-9(2,3)18(17)16-8(7-15)6-10(4,5)11(12,13)14/h8,16H,6H2,1-5H3/t8-,18-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-cyano-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide has a molecular weight of 284.35 g/mol, XLogP of 2.91, 4 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-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 157031595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).