3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide

C8H14FNOS — CID 123293237

IUPAC3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide
SMILESCSCCNC(=O)C(C)=C(C)F
InChIInChI=1S/C8H14FNOS/c1-6(7(2)9)8(11)10-4-5-12-3/h4-5H2,1-3H3,(H,10,11)
InChIKeyAHTTYHMFQWXWGN-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.73
Rot. Bonds4

About 3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide

3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide (PubChem CID 123293237) has the molecular formula C8H14FNOS and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide.

Molecular Properties

Compound Name3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide
PubChem CID123293237
Molecular FormulaC8H14FNOS
Molecular Weight191.27 g/mol
Exact Mass191.08
IUPAC Name3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide
SMILESCSCCNC(=O)C(C)=C(C)F
InChIInChI=1S/C8H14FNOS/c1-6(7(2)9)8(11)10-4-5-12-3/h4-5H2,1-3H3,(H,10,11)
InChIKeyAHTTYHMFQWXWGN-UHFFFAOYSA-N
XLogP1.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide?
The IUPAC name of 3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide (CID 123293237) is 3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide.
What is the SMILES notation for 3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide?
The canonical SMILES for 3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide is CSCCNC(=O)C(C)=C(C)F.
What is the InChIKey of 3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide?
The InChIKey is AHTTYHMFQWXWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNOS/c1-6(7(2)9)8(11)10-4-5-12-3/h4-5H2,1-3H3,(H,10,11).
What are the key properties of 3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide?
3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide has a molecular weight of 191.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-N-(2-methylsulfanylethyl)but-2-enamide is sourced from PubChem (CID 123293237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).