S-benzyl 2-(4-chlorophenyl)ethanethioate

C15H13ClOS — CID 42601250

IUPACS-benzyl 2-(4-chlorophenyl)ethanethioate
SMILESO=C(Cc1ccc(Cl)cc1)SCc1ccccc1
InChIInChI=1S/C15H13ClOS/c16-14-8-6-12(7-9-14)10-15(17)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyUTNXTRJJCIJMJG-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.34
Rot. Bonds4

About S-benzyl 2-(4-chlorophenyl)ethanethioate

S-benzyl 2-(4-chlorophenyl)ethanethioate (PubChem CID 42601250) has the molecular formula C15H13ClOS and a molecular weight of 276.79 g/mol. Its IUPAC name is S-benzyl 2-(4-chlorophenyl)ethanethioate.

Molecular Properties

Compound NameS-benzyl 2-(4-chlorophenyl)ethanethioate
PubChem CID42601250
Molecular FormulaC15H13ClOS
Molecular Weight276.79 g/mol
Exact Mass276.04
IUPAC NameS-benzyl 2-(4-chlorophenyl)ethanethioate
SMILESO=C(Cc1ccc(Cl)cc1)SCc1ccccc1
InChIInChI=1S/C15H13ClOS/c16-14-8-6-12(7-9-14)10-15(17)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyUTNXTRJJCIJMJG-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.34
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-benzyl 2-(4-chlorophenyl)ethanethioate?
The IUPAC name of S-benzyl 2-(4-chlorophenyl)ethanethioate (CID 42601250) is S-benzyl 2-(4-chlorophenyl)ethanethioate.
What is the SMILES notation for S-benzyl 2-(4-chlorophenyl)ethanethioate?
The canonical SMILES for S-benzyl 2-(4-chlorophenyl)ethanethioate is O=C(Cc1ccc(Cl)cc1)SCc1ccccc1.
What is the InChIKey of S-benzyl 2-(4-chlorophenyl)ethanethioate?
The InChIKey is UTNXTRJJCIJMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClOS/c16-14-8-6-12(7-9-14)10-15(17)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of S-benzyl 2-(4-chlorophenyl)ethanethioate?
S-benzyl 2-(4-chlorophenyl)ethanethioate has a molecular weight of 276.79 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 2-(4-chlorophenyl)ethanethioate is sourced from PubChem (CID 42601250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).