N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine

C12H15F2NS — CID 174890711

IUPACN-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine
SMILESCC(=NSC(C)(C)C)c1cccc(F)c1F
InChIInChI=1S/C12H15F2NS/c1-8(15-16-12(2,3)4)9-6-5-7-10(13)11(9)14/h5-7H,1-4H3
InChIKeyKEWMRCOJWZSWIF-UHFFFAOYSA-N
MW243.32 g/mol
LogP4.22
Rot. Bonds2

About N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine

N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine (PubChem CID 174890711) has the molecular formula C12H15F2NS and a molecular weight of 243.32 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine
PubChem CID174890711
Molecular FormulaC12H15F2NS
Molecular Weight243.32 g/mol
Exact Mass243.09
IUPAC NameN-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine
SMILESCC(=NSC(C)(C)C)c1cccc(F)c1F
InChIInChI=1S/C12H15F2NS/c1-8(15-16-12(2,3)4)9-6-5-7-10(13)11(9)14/h5-7H,1-4H3
InChIKeyKEWMRCOJWZSWIF-UHFFFAOYSA-N
XLogP4.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-tert-butylsulfanyl-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethanimine
CID 166147462
3-[3-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2-fluorophenyl]-3,3-difluoro-2-methylpropan-1-ol
CID 156745497
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303
[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010050
(2S,4E)-4-tert-butylsulfanylimino-4-(2-fluorophenyl)butan-2-ol
CID 144942795
acetyl 2,3-difluorobenzoate
CID 150014142
2-amino-3-(2,3-difluorophenyl)-2-methyl-3-oxopropanoic acid
CID 68606169
2-[(Z)-C-(5-bromo-2-fluorophenyl)-N-tert-butylsulfanylcarbonimidoyl]-6-fluorobenzonitrile
CID 143994109
N-tert-butyl-4-(2,3-difluorophenyl)pent-3-en-1-amine
CID 79606963
1-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105101809
N-(3,3-dimethylbutyl)-2,3-difluorobenzamide
CID 115605194
2-(2,3-difluorophenyl)propan-2-ol
CID 10487389

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine?
The IUPAC name of N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine (CID 174890711) is N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine.
What is the SMILES notation for N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine?
The canonical SMILES for N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine is CC(=NSC(C)(C)C)c1cccc(F)c1F.
What is the InChIKey of N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine?
The InChIKey is KEWMRCOJWZSWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NS/c1-8(15-16-12(2,3)4)9-6-5-7-10(13)11(9)14/h5-7H,1-4H3.
What are the key properties of N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine?
N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine has a molecular weight of 243.32 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-(2,3-difluorophenyl)ethanimine is sourced from PubChem (CID 174890711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).