(E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one

C7H9F3OS2 — CID 162596893

IUPAC(E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
SMILESCCS/C(=C/C(=O)C(F)(F)F)SC
InChIInChI=1S/C7H9F3OS2/c1-3-13-6(12-2)4-5(11)7(8,9)10/h4H,3H2,1-2H3/b6-4+
InChIKeySIAKHDIDLXNQFY-GQCTYLIASA-N
MW230.28 g/mol
LogP3.08
Rot. Bonds4

About (E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one

(E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one (PubChem CID 162596893) has the molecular formula C7H9F3OS2 and a molecular weight of 230.28 g/mol. Its IUPAC name is (E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
PubChem CID162596893
Molecular FormulaC7H9F3OS2
Molecular Weight230.28 g/mol
Exact Mass230.00
IUPAC Name(E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one
SMILESCCS/C(=C/C(=O)C(F)(F)F)SC
InChIInChI=1S/C7H9F3OS2/c1-3-13-6(12-2)4-5(11)7(8,9)10/h4H,3H2,1-2H3/b6-4+
InChIKeySIAKHDIDLXNQFY-GQCTYLIASA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one?
The IUPAC name of (E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one (CID 162596893) is (E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one.
What is the SMILES notation for (E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one?
The canonical SMILES for (E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one is CCS/C(=C/C(=O)C(F)(F)F)SC.
What is the InChIKey of (E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one?
The InChIKey is SIAKHDIDLXNQFY-GQCTYLIASA-N. The full InChI is InChI=1S/C7H9F3OS2/c1-3-13-6(12-2)4-5(11)7(8,9)10/h4H,3H2,1-2H3/b6-4+.
What are the key properties of (E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one?
(E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one has a molecular weight of 230.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethylsulfanyl-1,1,1-trifluoro-4-methylsulfanylbut-3-en-2-one is sourced from PubChem (CID 162596893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).