S-phenyl 2-methoxyethanethioate

C9H10O2S — CID 11788655

IUPACS-phenyl 2-methoxyethanethioate
SMILESCOCC(=O)Sc1ccccc1
InChIInChI=1S/C9H10O2S/c1-11-7-9(10)12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyAINLQYODBQVLAK-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.95
Rot. Bonds3

About S-phenyl 2-methoxyethanethioate

S-phenyl 2-methoxyethanethioate (PubChem CID 11788655) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is S-phenyl 2-methoxyethanethioate.

Molecular Properties

Compound NameS-phenyl 2-methoxyethanethioate
PubChem CID11788655
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC NameS-phenyl 2-methoxyethanethioate
SMILESCOCC(=O)Sc1ccccc1
InChIInChI=1S/C9H10O2S/c1-11-7-9(10)12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyAINLQYODBQVLAK-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyethanethioate?
The IUPAC name of S-phenyl 2-methoxyethanethioate (CID 11788655) is S-phenyl 2-methoxyethanethioate.
What is the SMILES notation for S-phenyl 2-methoxyethanethioate?
The canonical SMILES for S-phenyl 2-methoxyethanethioate is COCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-methoxyethanethioate?
The InChIKey is AINLQYODBQVLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-11-7-9(10)12-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of S-phenyl 2-methoxyethanethioate?
S-phenyl 2-methoxyethanethioate has a molecular weight of 182.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-methoxyethanethioate is sourced from PubChem (CID 11788655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).