N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine

C7H13F2NOS — CID 88811830

IUPACN-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine
SMILESCSCC(C)(C)C(=NO)C(F)F
InChIInChI=1S/C7H13F2NOS/c1-7(2,4-12-3)5(10-11)6(8)9/h6,11H,4H2,1-3H3
InChIKeyLEDFRWXAFYKRFX-UHFFFAOYSA-N
MW197.25 g/mol
LogP2.47
Rot. Bonds4

About N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine

N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine (PubChem CID 88811830) has the molecular formula C7H13F2NOS and a molecular weight of 197.25 g/mol. Its IUPAC name is N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine.

Molecular Properties

Compound NameN-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine
PubChem CID88811830
Molecular FormulaC7H13F2NOS
Molecular Weight197.25 g/mol
Exact Mass197.07
IUPAC NameN-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine
SMILESCSCC(C)(C)C(=NO)C(F)F
InChIInChI=1S/C7H13F2NOS/c1-7(2,4-12-3)5(10-11)6(8)9/h6,11H,4H2,1-3H3
InChIKeyLEDFRWXAFYKRFX-UHFFFAOYSA-N
XLogP2.47
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine?
The IUPAC name of N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine (CID 88811830) is N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine.
What is the SMILES notation for N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine?
The canonical SMILES for N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine is CSCC(C)(C)C(=NO)C(F)F.
What is the InChIKey of N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine?
The InChIKey is LEDFRWXAFYKRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NOS/c1-7(2,4-12-3)5(10-11)6(8)9/h6,11H,4H2,1-3H3.
What are the key properties of N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine?
N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine has a molecular weight of 197.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoro-3,3-dimethyl-4-methylsulfanylbutan-2-ylidene)hydroxylamine is sourced from PubChem (CID 88811830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).