S-(3-chloro-5-fluorophenyl) ethanethioate

C8H6ClFOS — CID 91656039

IUPACS-(3-chloro-5-fluorophenyl) ethanethioate
SMILESCC(=O)Sc1cc(F)cc(Cl)c1
InChIInChI=1S/C8H6ClFOS/c1-5(11)12-8-3-6(9)2-7(10)4-8/h2-4H,1H3
InChIKeyVCDBZPDOWJQSFC-UHFFFAOYSA-N
MW204.65 g/mol
LogP3.12
Rot. Bonds1

About S-(3-chloro-5-fluorophenyl) ethanethioate

S-(3-chloro-5-fluorophenyl) ethanethioate (PubChem CID 91656039) has the molecular formula C8H6ClFOS and a molecular weight of 204.65 g/mol. Its IUPAC name is S-(3-chloro-5-fluorophenyl) ethanethioate.

Molecular Properties

Compound NameS-(3-chloro-5-fluorophenyl) ethanethioate
PubChem CID91656039
Molecular FormulaC8H6ClFOS
Molecular Weight204.65 g/mol
Exact Mass203.98
IUPAC NameS-(3-chloro-5-fluorophenyl) ethanethioate
SMILESCC(=O)Sc1cc(F)cc(Cl)c1
InChIInChI=1S/C8H6ClFOS/c1-5(11)12-8-3-6(9)2-7(10)4-8/h2-4H,1H3
InChIKeyVCDBZPDOWJQSFC-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-chloro-5-fluorophenyl) ethanethioate?
The IUPAC name of S-(3-chloro-5-fluorophenyl) ethanethioate (CID 91656039) is S-(3-chloro-5-fluorophenyl) ethanethioate.
What is the SMILES notation for S-(3-chloro-5-fluorophenyl) ethanethioate?
The canonical SMILES for S-(3-chloro-5-fluorophenyl) ethanethioate is CC(=O)Sc1cc(F)cc(Cl)c1.
What is the InChIKey of S-(3-chloro-5-fluorophenyl) ethanethioate?
The InChIKey is VCDBZPDOWJQSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFOS/c1-5(11)12-8-3-6(9)2-7(10)4-8/h2-4H,1H3.
What are the key properties of S-(3-chloro-5-fluorophenyl) ethanethioate?
S-(3-chloro-5-fluorophenyl) ethanethioate has a molecular weight of 204.65 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-chloro-5-fluorophenyl) ethanethioate is sourced from PubChem (CID 91656039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).