tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium

C10H21F2NOS — CID 174220292

IUPACtert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium
SMILESCCC(CCC(F)F)N[S+]([O-])C(C)(C)C
InChIInChI=1S/C10H21F2NOS/c1-5-8(6-7-9(11)12)13-15(14)10(2,3)4/h8-9,13H,5-7H2,1-4H3
InChIKeyRPVSFTNXZCFLDX-UHFFFAOYSA-N
MW241.35 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium

tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium (PubChem CID 174220292) has the molecular formula C10H21F2NOS and a molecular weight of 241.35 g/mol. Its IUPAC name is tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium
PubChem CID174220292
Molecular FormulaC10H21F2NOS
Molecular Weight241.35 g/mol
Exact Mass241.13
IUPAC Nametert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium
SMILESCCC(CCC(F)F)N[S+]([O-])C(C)(C)C
InChIInChI=1S/C10H21F2NOS/c1-5-8(6-7-9(11)12)13-15(14)10(2,3)4/h8-9,13H,5-7H2,1-4H3
InChIKeyRPVSFTNXZCFLDX-UHFFFAOYSA-N
XLogP2.86
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(6,6-difluorohexan-3-ylamino)-oxidosulfanium?
The IUPAC name of tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium (CID 174220292) is tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium.
What is the SMILES notation for tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium?
The canonical SMILES for tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium is CCC(CCC(F)F)N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium?
The InChIKey is RPVSFTNXZCFLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F2NOS/c1-5-8(6-7-9(11)12)13-15(14)10(2,3)4/h8-9,13H,5-7H2,1-4H3.
What are the key properties of tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium?
tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium has a molecular weight of 241.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(6,6-difluorohexan-3-ylamino)-oxidosulfanium is sourced from PubChem (CID 174220292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).