tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium

C12H22F3NOS — CID 174004821

IUPACtert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium
SMILESC=CCC[C@H](CCC(F)(F)F)N[S+]([O-])C(C)(C)C
InChIInChI=1S/C12H22F3NOS/c1-5-6-7-10(8-9-12(13,14)15)16-18(17)11(2,3)4/h5,10,16H,1,6-9H2,2-4H3/t10-,18?/m1/s1
InChIKeyAPDMBODLSWCUOD-DMPGVRBJSA-N
MW285.38 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium

tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium (PubChem CID 174004821) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium.

Molecular Properties

Compound Nametert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium
PubChem CID174004821
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC Nametert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium
SMILESC=CCC[C@H](CCC(F)(F)F)N[S+]([O-])C(C)(C)C
InChIInChI=1S/C12H22F3NOS/c1-5-6-7-10(8-9-12(13,14)15)16-18(17)11(2,3)4/h5,10,16H,1,6-9H2,2-4H3/t10-,18?/m1/s1
InChIKeyAPDMBODLSWCUOD-DMPGVRBJSA-N
XLogP3.72
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
CID 134857549
2-methyl-N-[(2S)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
CID 101399060
(R)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
CID 163278136
(S)-2-methyl-N-[(4S)-7,7,7-trifluorohept-1-en-4-yl]propane-2-sulfinamide
CID 163278233
(S)-2-methyl-N-[(4R)-1,1,1-trifluorooct-7-en-4-yl]propane-2-sulfinamide
CID 163278360
(S)-2-methyl-N-[(3R)-1,1,1-trifluorohex-5-en-3-yl]propane-2-sulfinamide
CID 163278402
N-[1-(3,3-difluorocyclobutyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 163278486
(S)-2-methyl-N-[(2R)-1,1,1-trifluoropent-4-en-2-yl]propane-2-sulfinamide
CID 163278607
2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide
CID 163278730
(S)-2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide
CID 163278856
N-(3,3-difluoropent-4-en-2-yl)-2-methylpropane-2-sulfinamide
CID 163278911
(R)-2-methyl-N-(6,6,6-trifluorohex-1-en-3-yl)propane-2-sulfinamide
CID 163279084

Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium?
The IUPAC name of tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium (CID 174004821) is tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium.
What is the SMILES notation for tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium?
The canonical SMILES for tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium is C=CCC[C@H](CCC(F)(F)F)N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium?
The InChIKey is APDMBODLSWCUOD-DMPGVRBJSA-N. The full InChI is InChI=1S/C12H22F3NOS/c1-5-6-7-10(8-9-12(13,14)15)16-18(17)11(2,3)4/h5,10,16H,1,6-9H2,2-4H3/t10-,18?/m1/s1.
What are the key properties of tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium?
tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium has a molecular weight of 285.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-[[(4R)-1,1,1-trifluorooct-7-en-4-yl]amino]sulfanium is sourced from PubChem (CID 174004821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).