S-phenyl ethanethioate

C8H8OS — CID 13630

IUPACS-phenyl ethanethioate
SMILESCC(=O)Sc1ccccc1
InChIInChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyWBISVCLTLBMTDS-UHFFFAOYSA-N
MW152.22 g/mol
LogP2.33
Rot. Bonds1

About S-phenyl ethanethioate

S-phenyl ethanethioate (PubChem CID 13630) has the molecular formula C8H8OS and a molecular weight of 152.22 g/mol. Its IUPAC name is S-phenyl ethanethioate.

Molecular Properties

Compound NameS-phenyl ethanethioate
PubChem CID13630
Molecular FormulaC8H8OS
Molecular Weight152.22 g/mol
Exact Mass152.03
IUPAC NameS-phenyl ethanethioate
SMILESCC(=O)Sc1ccccc1
InChIInChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyWBISVCLTLBMTDS-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 52.33
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 ethanethioate?
The IUPAC name of S-phenyl ethanethioate (CID 13630) is S-phenyl ethanethioate.
What is the SMILES notation for S-phenyl ethanethioate?
The canonical SMILES for S-phenyl ethanethioate is CC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl ethanethioate?
The InChIKey is WBISVCLTLBMTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of S-phenyl ethanethioate?
S-phenyl ethanethioate has a molecular weight of 152.22 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl ethanethioate is sourced from PubChem (CID 13630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).