tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium

C15H21F2NO2S — CID 175214625

IUPACtert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium
SMILESC=CCC(N[S+]([O-])C(C)(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H21F2NO2S/c1-5-7-13(18-21(19)15(2,3)4)11-8-6-9-12(10-11)20-14(16)17/h5-6,8-10,13-14,18H,1,7H2,2-4H3
InChIKeyMIETZDJMVMIPQX-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.96
Rot. Bonds7

About tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium

tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium (PubChem CID 175214625) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium
PubChem CID175214625
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Nametert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium
SMILESC=CCC(N[S+]([O-])C(C)(C)C)c1cccc(OC(F)F)c1
InChIInChI=1S/C15H21F2NO2S/c1-5-7-13(18-21(19)15(2,3)4)11-8-6-9-12(10-11)20-14(16)17/h5-6,8-10,13-14,18H,1,7H2,2-4H3
InChIKeyMIETZDJMVMIPQX-UHFFFAOYSA-N
XLogP3.96
TPSA44.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[3-(difluoromethoxy)phenyl]-N-propylbut-3-en-1-amine
CID 115814659
N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
CID 43200528
1-[3-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 114979665
tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium
CID 175583059
3-[3-(difluoromethoxy)phenyl]butanethial
CID 162599895
1-[3-(difluoromethoxy)phenyl]pent-4-en-1-ol
CID 115804584
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-en-2-amine
CID 115727882
(1S)-1-[3-(difluoromethoxy)phenyl]pent-4-en-1-amine
CID 171225720
1-[3-(difluoromethoxy)phenyl]-N,4-dimethylpent-4-en-1-amine
CID 105039557
(1S)-1-[3-(difluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241676
(1R)-1-[3-(difluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171248398
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium (CID 175214625) is tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium is C=CCC(N[S+]([O-])C(C)(C)C)c1cccc(OC(F)F)c1.
What is the InChIKey of tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium?
The InChIKey is MIETZDJMVMIPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-5-7-13(18-21(19)15(2,3)4)11-8-6-9-12(10-11)20-14(16)17/h5-6,8-10,13-14,18H,1,7H2,2-4H3.
What are the key properties of tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium?
tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium has a molecular weight of 317.40 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-(difluoromethoxy)phenyl]but-3-enylamino]-oxidosulfanium is sourced from PubChem (CID 175214625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).