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

C11H20F3NOS — CID 174004820

IUPACtert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium
SMILESC=CC[C@H](CCC(F)(F)F)N[S+]([O-])C(C)(C)C
InChIInChI=1S/C11H20F3NOS/c1-5-6-9(7-8-11(12,13)14)15-17(16)10(2,3)4/h5,9,15H,1,6-8H2,2-4H3/t9-,17?/m1/s1
InChIKeyFDZSQKJKMJXANC-SUSUGVNDSA-N
MW271.35 g/mol
LogP3.33
Rot. Bonds6

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

tert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium (PubChem CID 174004820) has the molecular formula C11H20F3NOS and a molecular weight of 271.35 g/mol. Its IUPAC name is tert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium.

Molecular Properties

Compound Nametert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium
PubChem CID174004820
Molecular FormulaC11H20F3NOS
Molecular Weight271.35 g/mol
Exact Mass271.12
IUPAC Nametert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium
SMILESC=CC[C@H](CCC(F)(F)F)N[S+]([O-])C(C)(C)C
InChIInChI=1S/C11H20F3NOS/c1-5-6-9(7-8-11(12,13)14)15-17(16)10(2,3)4/h5,9,15H,1,6-8H2,2-4H3/t9-,17?/m1/s1
InChIKeyFDZSQKJKMJXANC-SUSUGVNDSA-N
XLogP3.33
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.33
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-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium?
The IUPAC name of tert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium (CID 174004820) is tert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium.
What is the SMILES notation for tert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium?
The canonical SMILES for tert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium is C=CC[C@H](CCC(F)(F)F)N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium?
The InChIKey is FDZSQKJKMJXANC-SUSUGVNDSA-N. The full InChI is InChI=1S/C11H20F3NOS/c1-5-6-9(7-8-11(12,13)14)15-17(16)10(2,3)4/h5,9,15H,1,6-8H2,2-4H3/t9-,17?/m1/s1.
What are the key properties of tert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium?
tert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium has a molecular weight of 271.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]amino]sulfanium is sourced from PubChem (CID 174004820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).