tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium

C9H18F3NOS — CID 173020043

IUPACtert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium
SMILESCC(C)[C@H](N[S+]([O-])C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-6(2)7(9(10,11)12)13-15(14)8(3,4)5/h6-7,13H,1-5H3/t7-,15?/m0/s1
InChIKeyZGJSCSJUQWWJDZ-CIFJEQONSA-N
MW245.31 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium

tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium (PubChem CID 173020043) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium.

Molecular Properties

Compound Nametert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium
PubChem CID173020043
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Nametert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium
SMILESCC(C)[C@H](N[S+]([O-])C(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-6(2)7(9(10,11)12)13-15(14)8(3,4)5/h6-7,13H,1-5H3/t7-,15?/m0/s1
InChIKeyZGJSCSJUQWWJDZ-CIFJEQONSA-N
XLogP2.63
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium?
The IUPAC name of tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium (CID 173020043) is tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium.
What is the SMILES notation for tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium?
The canonical SMILES for tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium is CC(C)[C@H](N[S+]([O-])C(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium?
The InChIKey is ZGJSCSJUQWWJDZ-CIFJEQONSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-6(2)7(9(10,11)12)13-15(14)8(3,4)5/h6-7,13H,1-5H3/t7-,15?/m0/s1.
What are the key properties of tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium?
tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium has a molecular weight of 245.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]sulfanium is sourced from PubChem (CID 173020043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).