N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide

C9H15F3N2OS — CID 164536475

IUPACN-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](CCC#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-8(2,3)16(15)14-7(5-4-6-13)9(10,11)12/h7,14H,4-5H2,1-3H3/t7-,16?/m0/s1
InChIKeyIAEMXUWKBHIWLY-RWNHWRGESA-N
MW256.29 g/mol
LogP2.27
Rot. Bonds4

About N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 164536475) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID164536475
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC NameN-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](CCC#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-8(2,3)16(15)14-7(5-4-6-13)9(10,11)12/h7,14H,4-5H2,1-3H3/t7-,16?/m0/s1
InChIKeyIAEMXUWKBHIWLY-RWNHWRGESA-N
XLogP2.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide (CID 164536475) is N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](CCC#N)C(F)(F)F.
What is the InChIKey of N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is IAEMXUWKBHIWLY-RWNHWRGESA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-8(2,3)16(15)14-7(5-4-6-13)9(10,11)12/h7,14H,4-5H2,1-3H3/t7-,16?/m0/s1.
What are the key properties of N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 256.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-cyano-1,1,1-trifluorobutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164536475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).