4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one

C12H12FNO2S — CID 66722724

IUPAC4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one
SMILESCSCC(C)/N=C1\OC(=O)c2cccc(F)c21
InChIInChI=1S/C12H12FNO2S/c1-7(6-17-2)14-11-10-8(12(15)16-11)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3/b14-11-
InChIKeyKUNFQUNGPWIIIM-KAMYIIQDSA-N
MW253.30 g/mol
LogP2.49
Rot. Bonds3

About 4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one

4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one (PubChem CID 66722724) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one.

Molecular Properties

Compound Name4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one
PubChem CID66722724
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one
SMILESCSCC(C)/N=C1\OC(=O)c2cccc(F)c21
InChIInChI=1S/C12H12FNO2S/c1-7(6-17-2)14-11-10-8(12(15)16-11)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3/b14-11-
InChIKeyKUNFQUNGPWIIIM-KAMYIIQDSA-N
XLogP2.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one?
The IUPAC name of 4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one (CID 66722724) is 4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one.
What is the SMILES notation for 4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one?
The canonical SMILES for 4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one is CSCC(C)/N=C1\OC(=O)c2cccc(F)c21.
What is the InChIKey of 4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one?
The InChIKey is KUNFQUNGPWIIIM-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-7(6-17-2)14-11-10-8(12(15)16-11)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3/b14-11-.
What are the key properties of 4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one?
4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one has a molecular weight of 253.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-methylsulfanylpropan-2-ylimino)-2-benzofuran-1-one is sourced from PubChem (CID 66722724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).