(Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one

C6H8F3NO2S — CID 5471823

IUPAC(Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one
SMILESCS(C)(=O)=N/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2S/c1-13(2,12)10-4-3-5(11)6(7,8)9/h3-4H,1-2H3/b4-3-
InChIKeyVFTCZTHAHOHIAI-ARJAWSKDSA-N
MW215.20 g/mol
LogP1.36
Rot. Bonds2

About (Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one

(Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 5471823) has the molecular formula C6H8F3NO2S and a molecular weight of 215.20 g/mol. Its IUPAC name is (Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one
PubChem CID5471823
Molecular FormulaC6H8F3NO2S
Molecular Weight215.20 g/mol
Exact Mass215.02
IUPAC Name(Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one
SMILESCS(C)(=O)=N/C=C\C(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO2S/c1-13(2,12)10-4-3-5(11)6(7,8)9/h3-4H,1-2H3/b4-3-
InChIKeyVFTCZTHAHOHIAI-ARJAWSKDSA-N
XLogP1.36
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one (CID 5471823) is (Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one is CS(C)(=O)=N/C=C\C(=O)C(F)(F)F.
What is the InChIKey of (Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is VFTCZTHAHOHIAI-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H8F3NO2S/c1-13(2,12)10-4-3-5(11)6(7,8)9/h3-4H,1-2H3/b4-3-.
What are the key properties of (Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one?
(Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 215.20 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 5471823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).