S-phenyl 2-(2-chlorophenyl)ethanethioate

C14H11ClOS — CID 135084649

IUPACS-phenyl 2-(2-chlorophenyl)ethanethioate
SMILESO=C(Cc1ccccc1Cl)Sc1ccccc1
InChIInChI=1S/C14H11ClOS/c15-13-9-5-4-6-11(13)10-14(16)17-12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyQYJXVUUYICCDQY-UHFFFAOYSA-N
MW262.76 g/mol
LogP4.20
Rot. Bonds3

About S-phenyl 2-(2-chlorophenyl)ethanethioate

S-phenyl 2-(2-chlorophenyl)ethanethioate (PubChem CID 135084649) has the molecular formula C14H11ClOS and a molecular weight of 262.76 g/mol. Its IUPAC name is S-phenyl 2-(2-chlorophenyl)ethanethioate.

Molecular Properties

Compound NameS-phenyl 2-(2-chlorophenyl)ethanethioate
PubChem CID135084649
Molecular FormulaC14H11ClOS
Molecular Weight262.76 g/mol
Exact Mass262.02
IUPAC NameS-phenyl 2-(2-chlorophenyl)ethanethioate
SMILESO=C(Cc1ccccc1Cl)Sc1ccccc1
InChIInChI=1S/C14H11ClOS/c15-13-9-5-4-6-11(13)10-14(16)17-12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyQYJXVUUYICCDQY-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 54.20
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-phenyl 2-(2-chlorophenyl)ethanethioate?
The IUPAC name of S-phenyl 2-(2-chlorophenyl)ethanethioate (CID 135084649) is S-phenyl 2-(2-chlorophenyl)ethanethioate.
What is the SMILES notation for S-phenyl 2-(2-chlorophenyl)ethanethioate?
The canonical SMILES for S-phenyl 2-(2-chlorophenyl)ethanethioate is O=C(Cc1ccccc1Cl)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-(2-chlorophenyl)ethanethioate?
The InChIKey is QYJXVUUYICCDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClOS/c15-13-9-5-4-6-11(13)10-14(16)17-12-7-2-1-3-8-12/h1-9H,10H2.
What are the key properties of S-phenyl 2-(2-chlorophenyl)ethanethioate?
S-phenyl 2-(2-chlorophenyl)ethanethioate has a molecular weight of 262.76 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-(2-chlorophenyl)ethanethioate is sourced from PubChem (CID 135084649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).