S-benzyl ethanethioate

C9H10OS — CID 10920881

IUPACS-benzyl ethanethioate
SMILESCC(=O)SCc1ccccc1
InChIInChI=1S/C9H10OS/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyXQLIUJWBXPIGCB-UHFFFAOYSA-N
MW166.24 g/mol
LogP2.47
Rot. Bonds2

About S-benzyl ethanethioate

S-benzyl ethanethioate (PubChem CID 10920881) has the molecular formula C9H10OS and a molecular weight of 166.24 g/mol. Its IUPAC name is S-benzyl ethanethioate.

Molecular Properties

Compound NameS-benzyl ethanethioate
PubChem CID10920881
Molecular FormulaC9H10OS
Molecular Weight166.24 g/mol
Exact Mass166.05
IUPAC NameS-benzyl ethanethioate
SMILESCC(=O)SCc1ccccc1
InChIInChI=1S/C9H10OS/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyXQLIUJWBXPIGCB-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 52.47
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 ethanethioate?
The IUPAC name of S-benzyl ethanethioate (CID 10920881) is S-benzyl ethanethioate.
What is the SMILES notation for S-benzyl ethanethioate?
The canonical SMILES for S-benzyl ethanethioate is CC(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl ethanethioate?
The InChIKey is XQLIUJWBXPIGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of S-benzyl ethanethioate?
S-benzyl ethanethioate has a molecular weight of 166.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl ethanethioate is sourced from PubChem (CID 10920881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).