tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium

C22H30F3NOS — CID 164668628

IUPACtert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium
SMILESC=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCCCC/C1=N\[S+]([O-])C(C)(C)C
InChIInChI=1S/C22H30F3NOS/c1-5-14-21(16-17-10-12-18(13-11-17)22(23,24)25)15-8-6-7-9-19(21)26-28(27)20(2,3)4/h5,10-13H,1,6-9,14-16H2,2-4H3/b26-19+/t21-,28?/m1/s1
InChIKeyHOILVTYWFDHOGK-MSEQIOGRSA-N
MW413.55 g/mol
LogP6.68
Rot. Bonds5

About tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium

tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium (PubChem CID 164668628) has the molecular formula C22H30F3NOS and a molecular weight of 413.55 g/mol. Its IUPAC name is tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium.

Molecular Properties

Compound Nametert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium
PubChem CID164668628
Molecular FormulaC22H30F3NOS
Molecular Weight413.55 g/mol
Exact Mass413.20
IUPAC Nametert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium
SMILESC=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCCCC/C1=N\[S+]([O-])C(C)(C)C
InChIInChI=1S/C22H30F3NOS/c1-5-14-21(16-17-10-12-18(13-11-17)22(23,24)25)15-8-6-7-9-19(21)26-28(27)20(2,3)4/h5,10-13H,1,6-9,14-16H2,2-4H3/b26-19+/t21-,28?/m1/s1
InChIKeyHOILVTYWFDHOGK-MSEQIOGRSA-N
XLogP6.68
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(NE,R)-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 16083440
(NE,R)-2-methyl-N-(1,1,1-trifluoro-4-phenylbutan-2-ylidene)propane-2-sulfinamide
CID 135077946
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]propane-2-sulfinamide
CID 135077950
(NE,R)-2-methyl-N-[(E)-1,1,1-trifluoro-4-(4-methylphenyl)but-3-en-2-ylidene]propane-2-sulfinamide
CID 139180627
tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cyclododecylidene]amino]sulfanium
CID 164668637
2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide
CID 87173049
(S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide
CID 87173053
(NE,S)-2-methyl-N-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylidene]propane-2-sulfinamide
CID 88572627
(NZ,S)-N-[2,2-difluoro-1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 89717940
(NZ)-N-[2,2-difluoro-1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90147622
2-methyl-N-[(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ylidene]propane-2-sulfinamide
CID 102030522
(NE,R)-N-[4-(4-fluorophenyl)butan-2-ylidene]-2-methylpropane-2-sulfinamide
CID 118278047

Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium?
The IUPAC name of tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium (CID 164668628) is tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium.
What is the SMILES notation for tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium?
The canonical SMILES for tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium is C=CC[C@]1(Cc2ccc(C(F)(F)F)cc2)CCCCC/C1=N\[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium?
The InChIKey is HOILVTYWFDHOGK-MSEQIOGRSA-N. The full InChI is InChI=1S/C22H30F3NOS/c1-5-14-21(16-17-10-12-18(13-11-17)22(23,24)25)15-8-6-7-9-19(21)26-28(27)20(2,3)4/h5,10-13H,1,6-9,14-16H2,2-4H3/b26-19+/t21-,28?/m1/s1.
What are the key properties of tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium?
tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium has a molecular weight of 413.55 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-[(E)-[(2S)-2-prop-2-enyl-2-[[4-(trifluoromethyl)phenyl]methyl]cycloheptylidene]amino]sulfanium is sourced from PubChem (CID 164668628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).