tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium

C11H25NOS — CID 174116803

IUPACtert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium
SMILESCCC(CC)(CC)N[S+]([O-])C(C)(C)C
InChIInChI=1S/C11H25NOS/c1-7-11(8-2,9-3)12-14(13)10(4,5)6/h12H,7-9H2,1-6H3
InChIKeyHBGPSTWVYFQCLR-UHFFFAOYSA-N
MW219.39 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium

tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium (PubChem CID 174116803) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium
PubChem CID174116803
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Nametert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium
SMILESCCC(CC)(CC)N[S+]([O-])C(C)(C)C
InChIInChI=1S/C11H25NOS/c1-7-11(8-2,9-3)12-14(13)10(4,5)6/h12H,7-9H2,1-6H3
InChIKeyHBGPSTWVYFQCLR-UHFFFAOYSA-N
XLogP3.01
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 53.01
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-(3-ethylpentan-3-ylamino)-oxidosulfanium?
The IUPAC name of tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium (CID 174116803) is tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium.
What is the SMILES notation for tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium?
The canonical SMILES for tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium is CCC(CC)(CC)N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium?
The InChIKey is HBGPSTWVYFQCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-7-11(8-2,9-3)12-14(13)10(4,5)6/h12H,7-9H2,1-6H3.
What are the key properties of tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium?
tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium has a molecular weight of 219.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3-ethylpentan-3-ylamino)-oxidosulfanium is sourced from PubChem (CID 174116803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).