S-thiophen-2-yl 2,2,2-trifluoroethanethioate

C6H3F3OS2 — CID 91709065

IUPACS-thiophen-2-yl 2,2,2-trifluoroethanethioate
SMILESO=C(Sc1cccs1)C(F)(F)F
InChIInChI=1S/C6H3F3OS2/c7-6(8,9)5(10)12-4-2-1-3-11-4/h1-3H
InChIKeyGFGCIGKAZFLVBA-UHFFFAOYSA-N
MW212.22 g/mol
LogP2.93
Rot. Bonds1

About S-thiophen-2-yl 2,2,2-trifluoroethanethioate

S-thiophen-2-yl 2,2,2-trifluoroethanethioate (PubChem CID 91709065) has the molecular formula C6H3F3OS2 and a molecular weight of 212.22 g/mol. Its IUPAC name is S-thiophen-2-yl 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-thiophen-2-yl 2,2,2-trifluoroethanethioate
PubChem CID91709065
Molecular FormulaC6H3F3OS2
Molecular Weight212.22 g/mol
Exact Mass211.96
IUPAC NameS-thiophen-2-yl 2,2,2-trifluoroethanethioate
SMILESO=C(Sc1cccs1)C(F)(F)F
InChIInChI=1S/C6H3F3OS2/c7-6(8,9)5(10)12-4-2-1-3-11-4/h1-3H
InChIKeyGFGCIGKAZFLVBA-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-thiophen-2-yl 2,2,2-trifluoroethanethioate?
The IUPAC name of S-thiophen-2-yl 2,2,2-trifluoroethanethioate (CID 91709065) is S-thiophen-2-yl 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-thiophen-2-yl 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-thiophen-2-yl 2,2,2-trifluoroethanethioate is O=C(Sc1cccs1)C(F)(F)F.
What is the InChIKey of S-thiophen-2-yl 2,2,2-trifluoroethanethioate?
The InChIKey is GFGCIGKAZFLVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3OS2/c7-6(8,9)5(10)12-4-2-1-3-11-4/h1-3H.
What are the key properties of S-thiophen-2-yl 2,2,2-trifluoroethanethioate?
S-thiophen-2-yl 2,2,2-trifluoroethanethioate has a molecular weight of 212.22 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-thiophen-2-yl 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 91709065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).