3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride

C12H8ClF3OS — CID 88935569

IUPAC3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride
SMILESO=C(Cl)C1=CC(c2ccccc2)C(C(F)(F)F)S1
InChIInChI=1S/C12H8ClF3OS/c13-11(17)9-6-8(7-4-2-1-3-5-7)10(18-9)12(14,15)16/h1-6,8,10H
InChIKeyWNJSZCLVXRZWHN-UHFFFAOYSA-N
MW292.71 g/mol
LogP4.10
Rot. Bonds2

About 3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride

3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride (PubChem CID 88935569) has the molecular formula C12H8ClF3OS and a molecular weight of 292.71 g/mol. Its IUPAC name is 3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride.

Molecular Properties

Compound Name3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride
PubChem CID88935569
Molecular FormulaC12H8ClF3OS
Molecular Weight292.71 g/mol
Exact Mass291.99
IUPAC Name3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride
SMILESO=C(Cl)C1=CC(c2ccccc2)C(C(F)(F)F)S1
InChIInChI=1S/C12H8ClF3OS/c13-11(17)9-6-8(7-4-2-1-3-5-7)10(18-9)12(14,15)16/h1-6,8,10H
InChIKeyWNJSZCLVXRZWHN-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.71
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride?
The IUPAC name of 3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride (CID 88935569) is 3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride.
What is the SMILES notation for 3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride?
The canonical SMILES for 3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride is O=C(Cl)C1=CC(c2ccccc2)C(C(F)(F)F)S1.
What is the InChIKey of 3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride?
The InChIKey is WNJSZCLVXRZWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3OS/c13-11(17)9-6-8(7-4-2-1-3-5-7)10(18-9)12(14,15)16/h1-6,8,10H.
What are the key properties of 3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride?
3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride has a molecular weight of 292.71 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(trifluoromethyl)-2,3-dihydrothiophene-5-carbonyl chloride is sourced from PubChem (CID 88935569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).