(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide

C22H44F6N2O2S2 — CID 139193295

IUPAC(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide
SMILESCC[C@@H](C)[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F.CC[C@@H](C)[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/2C11H22F3NOS/c2*1-7-8(2)10(6,11(12,13)14)15-17(16)9(3,4)5/h2*8,15H,7H2,1-6H3/t2*8-,10-,17+/m11/s1
InChIKeyXQSGAIJSOQAKDH-ZHELHWOKSA-N
MW546.73 g/mol
LogP6.81
Rot. Bonds8

About (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide

(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide (PubChem CID 139193295) has the molecular formula C22H44F6N2O2S2 and a molecular weight of 546.73 g/mol. Its IUPAC name is (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide
PubChem CID139193295
Molecular FormulaC22H44F6N2O2S2
Molecular Weight546.73 g/mol
Exact Mass546.27
IUPAC Name(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide
SMILESCC[C@@H](C)[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F.CC[C@@H](C)[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/2C11H22F3NOS/c2*1-7-8(2)10(6,11(12,13)14)15-17(16)9(3,4)5/h2*8,15H,7H2,1-6H3/t2*8-,10-,17+/m11/s1
InChIKeyXQSGAIJSOQAKDH-ZHELHWOKSA-N
XLogP6.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide with MolForge

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Related Compounds

(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide
CID 139193296
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2-ethyl-4,4,4-trifluoro-3-methylbutanoate
CID 139193294
(R)-N-[(2R)-butan-2-yl]-2-methylpropane-2-sulfinamide
CID 135056564
2-methyl-N-[(3S)-2-methylpentan-3-yl]propane-2-sulfinamide
CID 101468580
(3S)-2,2-difluoro-3-methylpentane
CID 129370790
N-(2,3-dimethylheptan-3-yl)-2-methylpropane-2-sulfinamide
CID 134975752
N-[(2S)-2-cyano-1,1,1-trifluoropropan-2-yl]-2-methylpropane-2-sulfinamide
CID 102178622
(S)-N-[(2R)-2-diethylphosphoryl-4-methylpentan-2-yl]-2-methylpropane-2-sulfinamide
CID 135006567
carbon dioxide;2-methyl-N-(3-methylpentan-3-yl)propane-2-sulfinamide
CID 157064590
N-[(3S)-2,3-dimethyloct-4-yn-3-yl]-2-methylpropane-2-sulfinamide
CID 101415067
N-[(3R)-2-chloro-2-methylpentan-3-yl]-2-methylpropane-2-sulfinamide
CID 102254700
(S)-2-methyl-N-[(2S)-pentan-2-yl]propane-2-sulfinamide
CID 135057244

Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide (CID 139193295) is (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide?
The canonical SMILES for (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide is CC[C@@H](C)[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F.CC[C@@H](C)[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide?
The InChIKey is XQSGAIJSOQAKDH-ZHELHWOKSA-N. The full InChI is InChI=1S/2C11H22F3NOS/c2*1-7-8(2)10(6,11(12,13)14)15-17(16)9(3,4)5/h2*8,15H,7H2,1-6H3/t2*8-,10-,17+/m11/s1.
What are the key properties of (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide?
(S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide has a molecular weight of 546.73 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methyl-N-[(2R,3R)-1,1,1-trifluoro-2,3-dimethylpentan-2-yl]propane-2-sulfinamide is sourced from PubChem (CID 139193295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).