S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate

C9H4ClF3O2S — CID 91736891

IUPACS-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate
SMILESO=C(Cl)c1cccc(SC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H4ClF3O2S/c10-7(14)5-2-1-3-6(4-5)16-8(15)9(11,12)13/h1-4H
InChIKeySWCJJWCTMSHJJS-UHFFFAOYSA-N
MW268.64 g/mol
LogP3.25
Rot. Bonds2

About S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate

S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate (PubChem CID 91736891) has the molecular formula C9H4ClF3O2S and a molecular weight of 268.64 g/mol. Its IUPAC name is S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate
PubChem CID91736891
Molecular FormulaC9H4ClF3O2S
Molecular Weight268.64 g/mol
Exact Mass267.96
IUPAC NameS-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate
SMILESO=C(Cl)c1cccc(SC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H4ClF3O2S/c10-7(14)5-2-1-3-6(4-5)16-8(15)9(11,12)13/h1-4H
InChIKeySWCJJWCTMSHJJS-UHFFFAOYSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.64
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate?
The IUPAC name of S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate (CID 91736891) is S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate is O=C(Cl)c1cccc(SC(=O)C(F)(F)F)c1.
What is the InChIKey of S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate?
The InChIKey is SWCJJWCTMSHJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3O2S/c10-7(14)5-2-1-3-6(4-5)16-8(15)9(11,12)13/h1-4H.
What are the key properties of S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate?
S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate has a molecular weight of 268.64 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-carbonochloridoylphenyl) 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 91736891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).