(NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine

C7H12F3NOS — CID 88844022

IUPAC(NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine
SMILESCC(C)(C)/C(CSC(F)(F)F)=N\O
InChIInChI=1S/C7H12F3NOS/c1-6(2,3)5(11-12)4-13-7(8,9)10/h12H,4H2,1-3H3/b11-5-
InChIKeyKBGLHVJOAWIEAR-WZUFQYTHSA-N
MW215.24 g/mol
LogP3.12
Rot. Bonds2

About (NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine

(NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine (PubChem CID 88844022) has the molecular formula C7H12F3NOS and a molecular weight of 215.24 g/mol. Its IUPAC name is (NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine
PubChem CID88844022
Molecular FormulaC7H12F3NOS
Molecular Weight215.24 g/mol
Exact Mass215.06
IUPAC Name(NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine
SMILESCC(C)(C)/C(CSC(F)(F)F)=N\O
InChIInChI=1S/C7H12F3NOS/c1-6(2,3)5(11-12)4-13-7(8,9)10/h12H,4H2,1-3H3/b11-5-
InChIKeyKBGLHVJOAWIEAR-WZUFQYTHSA-N
XLogP3.12
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Butanone, 3,3-dimethyl-1-(methylthio)-, oxime
CID 6518735
3,3-Dimethyl-1-(methylsulfanyl)butan-2-one oxime
CID 5361040
1-Methylthio-3,3-dimethyl-2-butanone oxime
CID 38232
methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate
CID 20550964
(NZ)-N-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]hydroxylamine
CID 21566526
methyl 4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate
CID 73683231
1-Difluoromethylthio-3,3-dimethyl-2-butanone oxime
CID 73796237
3,3-Dimethyl-4-fluoro-1-methylthio-2-hydroximino-butane
CID 88751484
(NE)-N-(1-fluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine
CID 88811281
N-(1-fluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine
CID 88811282
(NE)-N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine
CID 88811829
N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine
CID 88811830

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine (CID 88844022) is (NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine is CC(C)(C)/C(CSC(F)(F)F)=N\O.
What is the InChIKey of (NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine?
The InChIKey is KBGLHVJOAWIEAR-WZUFQYTHSA-N. The full InChI is InChI=1S/C7H12F3NOS/c1-6(2,3)5(11-12)4-13-7(8,9)10/h12H,4H2,1-3H3/b11-5-.
What are the key properties of (NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine?
(NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine has a molecular weight of 215.24 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3,3-dimethyl-1-(trifluoromethylsulfanyl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 88844022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).