S-(4-chlorophenyl) ethanethioate

C8H7ClOS — CID 11788703

IUPACS-(4-chlorophenyl) ethanethioate
SMILESCC(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C8H7ClOS/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKeyQERKIPHHPNUKGG-UHFFFAOYSA-N
MW186.66 g/mol
LogP2.98
Rot. Bonds1

About S-(4-chlorophenyl) ethanethioate

S-(4-chlorophenyl) ethanethioate (PubChem CID 11788703) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is S-(4-chlorophenyl) ethanethioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) ethanethioate
PubChem CID11788703
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC NameS-(4-chlorophenyl) ethanethioate
SMILESCC(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C8H7ClOS/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKeyQERKIPHHPNUKGG-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 52.98
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-(4-chlorophenyl) ethanethioate?
The IUPAC name of S-(4-chlorophenyl) ethanethioate (CID 11788703) is S-(4-chlorophenyl) ethanethioate.
What is the SMILES notation for S-(4-chlorophenyl) ethanethioate?
The canonical SMILES for S-(4-chlorophenyl) ethanethioate is CC(=O)Sc1ccc(Cl)cc1.
What is the InChIKey of S-(4-chlorophenyl) ethanethioate?
The InChIKey is QERKIPHHPNUKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClOS/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3.
What are the key properties of S-(4-chlorophenyl) ethanethioate?
S-(4-chlorophenyl) ethanethioate has a molecular weight of 186.66 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) ethanethioate is sourced from PubChem (CID 11788703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).