tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium

C11H20F3NOS — CID 175485443

IUPACtert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium
SMILESCC(C)(C)[S+]([O-])NC(CC=CCF)CC(F)F
InChIInChI=1S/C11H20F3NOS/c1-11(2,3)17(16)15-9(8-10(13)14)6-4-5-7-12/h4-5,9-10,15H,6-8H2,1-3H3
InChIKeyZOQZRPMANIRCQW-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.98
Rot. Bonds7

About tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium

tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium (PubChem CID 175485443) has the molecular formula C11H20F3NOS and a molecular weight of 271.35 g/mol. Its IUPAC name is tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium.

Molecular Properties

Compound Nametert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium
PubChem CID175485443
Molecular FormulaC11H20F3NOS
Molecular Weight271.35 g/mol
Exact Mass271.12
IUPAC Nametert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium
SMILESCC(C)(C)[S+]([O-])NC(CC=CCF)CC(F)F
InChIInChI=1S/C11H20F3NOS/c1-11(2,3)17(16)15-9(8-10(13)14)6-4-5-7-12/h4-5,9-10,15H,6-8H2,1-3H3
InChIKeyZOQZRPMANIRCQW-UHFFFAOYSA-N
XLogP2.98
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium?
The IUPAC name of tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium (CID 175485443) is tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium.
What is the SMILES notation for tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium?
The canonical SMILES for tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium is CC(C)(C)[S+]([O-])NC(CC=CCF)CC(F)F.
What is the InChIKey of tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium?
The InChIKey is ZOQZRPMANIRCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NOS/c1-11(2,3)17(16)15-9(8-10(13)14)6-4-5-7-12/h4-5,9-10,15H,6-8H2,1-3H3.
What are the key properties of tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium?
tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium has a molecular weight of 271.35 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-(1,1,7-trifluorohept-5-en-3-ylamino)sulfanium is sourced from PubChem (CID 175485443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).