methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate

C7H14FNOS — CID 20550964

IUPACmethyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate
SMILESCS/C(CC(C)(C)CF)=N\O
InChIInChI=1S/C7H14FNOS/c1-7(2,5-8)4-6(9-10)11-3/h10H,4-5H2,1-3H3/b9-6-
InChIKeyPKUBQTRLRBKDMI-TWGQIWQCSA-N
MW179.26 g/mol
LogP2.52
Rot. Bonds3

About methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate

methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate (PubChem CID 20550964) has the molecular formula C7H14FNOS and a molecular weight of 179.26 g/mol. Its IUPAC name is methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate
PubChem CID20550964
Molecular FormulaC7H14FNOS
Molecular Weight179.26 g/mol
Exact Mass179.08
IUPAC Namemethyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate
SMILESCS/C(CC(C)(C)CF)=N\O
InChIInChI=1S/C7H14FNOS/c1-7(2,5-8)4-6(9-10)11-3/h10H,4-5H2,1-3H3/b9-6-
InChIKeyPKUBQTRLRBKDMI-TWGQIWQCSA-N
XLogP2.52
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate?
The IUPAC name of methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate (CID 20550964) is methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate.
What is the SMILES notation for methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate?
The canonical SMILES for methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate is CS/C(CC(C)(C)CF)=N\O.
What is the InChIKey of methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate?
The InChIKey is PKUBQTRLRBKDMI-TWGQIWQCSA-N. The full InChI is InChI=1S/C7H14FNOS/c1-7(2,5-8)4-6(9-10)11-3/h10H,4-5H2,1-3H3/b9-6-.
What are the key properties of methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate?
methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate has a molecular weight of 179.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-4-fluoro-N-hydroxy-3,3-dimethylbutanimidothioate is sourced from PubChem (CID 20550964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).