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

C11H19F3N2OS — CID 157031595

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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