(Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate

C10H6F3OS- — CID 137279575

IUPAC(Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate
SMILESO=C/C(=C(\[S-])C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H7F3OS/c11-10(12,13)9(15)8(6-14)7-4-2-1-3-5-7/h1-6,15H/p-1/b9-8+
InChIKeyQGDAMNVPYDUZMZ-CMDGGOBGSA-M
MW231.22 g/mol
LogP2.71
Rot. Bonds2

About (Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate

(Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate (PubChem CID 137279575) has the molecular formula C10H6F3OS- and a molecular weight of 231.22 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate
PubChem CID137279575
Molecular FormulaC10H6F3OS-
Molecular Weight231.22 g/mol
Exact Mass231.01
IUPAC Name(Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate
SMILESO=C/C(=C(\[S-])C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H7F3OS/c11-10(12,13)9(15)8(6-14)7-4-2-1-3-5-7/h1-6,15H/p-1/b9-8+
InChIKeyQGDAMNVPYDUZMZ-CMDGGOBGSA-M
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze (Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

platinum(2+);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-ene-1-thiolate)
CID 5376687
(2E)-3,4,5,5-tetrachloro-2-phenylpenta-2,4-dienal
CID 12619839
3-methoxy-2,3-diphenylprop-2-enal
CID 76537180
(2Z)-1,1,1-trifluoro-5-methyl-3-phenylhexa-2,4-dien-2-ol
CID 132542568
(E)-3-chloro-4,4,4-trifluoro-N,2-diphenylbut-2-en-1-imine
CID 177419498
(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
CID 14818454
3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal
CID 138977572
benzoic acid;formic acid
CID 175360098
benzoic acid;formic acid
CID 141027688
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
hafnium;tetrakis((Z)-4,4,4-trifluoro-3-hydroxy-1-phenylbut-2-en-1-one)
CID 135667027
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate?
The IUPAC name of (Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate (CID 137279575) is (Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate is O=C/C(=C(\[S-])C(F)(F)F)c1ccccc1.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate?
The InChIKey is QGDAMNVPYDUZMZ-CMDGGOBGSA-M. The full InChI is InChI=1S/C10H7F3OS/c11-10(12,13)9(15)8(6-14)7-4-2-1-3-5-7/h1-6,15H/p-1/b9-8+.
What are the key properties of (Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate?
(Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate has a molecular weight of 231.22 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate is sourced from PubChem (CID 137279575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).