tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium

C16H22F6N2OS2 — CID 175819524

IUPACtert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium
SMILESCC(C)(C)[S+]([O-])NC(c1csc(C(F)(F)F)n1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H22F6N2OS2/c1-14(2,3)27(25)24-12(11-8-26-13(23-11)16(20,21)22)9-4-6-10(7-5-9)15(17,18)19/h8-10,12,24H,4-7H2,1-3H3
InChIKeyJILZIRGMOMTJFR-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.62
Rot. Bonds4

About tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium

tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium (PubChem CID 175819524) has the molecular formula C16H22F6N2OS2 and a molecular weight of 436.49 g/mol. Its IUPAC name is tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium.

Molecular Properties

Compound Nametert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium
PubChem CID175819524
Molecular FormulaC16H22F6N2OS2
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Nametert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium
SMILESCC(C)(C)[S+]([O-])NC(c1csc(C(F)(F)F)n1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C16H22F6N2OS2/c1-14(2,3)27(25)24-12(11-8-26-13(23-11)16(20,21)22)9-4-6-10(7-5-9)15(17,18)19/h8-10,12,24H,4-7H2,1-3H3
InChIKeyJILZIRGMOMTJFR-UHFFFAOYSA-N
XLogP5.62
TPSA47.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium?
The IUPAC name of tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium (CID 175819524) is tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium.
What is the SMILES notation for tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium?
The canonical SMILES for tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium is CC(C)(C)[S+]([O-])NC(c1csc(C(F)(F)F)n1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium?
The InChIKey is JILZIRGMOMTJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6N2OS2/c1-14(2,3)27(25)24-12(11-8-26-13(23-11)16(20,21)22)9-4-6-10(7-5-9)15(17,18)19/h8-10,12,24H,4-7H2,1-3H3.
What are the key properties of tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium?
tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium has a molecular weight of 436.49 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-[[[4-(trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]amino]sulfanium is sourced from PubChem (CID 175819524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).