S-(4-formylphenyl) ethanethioate

C9H8O2S — CID 11182978

IUPACS-(4-formylphenyl) ethanethioate
SMILESCC(=O)Sc1ccc(C=O)cc1
InChIInChI=1S/C9H8O2S/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
InChIKeyPIMFYYQSMFCNPA-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.14
Rot. Bonds2

About S-(4-formylphenyl) ethanethioate

S-(4-formylphenyl) ethanethioate (PubChem CID 11182978) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is S-(4-formylphenyl) ethanethioate.

Molecular Properties

Compound NameS-(4-formylphenyl) ethanethioate
PubChem CID11182978
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC NameS-(4-formylphenyl) ethanethioate
SMILESCC(=O)Sc1ccc(C=O)cc1
InChIInChI=1S/C9H8O2S/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3
InChIKeyPIMFYYQSMFCNPA-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-formylphenyl) ethanethioate?
The IUPAC name of S-(4-formylphenyl) ethanethioate (CID 11182978) is S-(4-formylphenyl) ethanethioate.
What is the SMILES notation for S-(4-formylphenyl) ethanethioate?
The canonical SMILES for S-(4-formylphenyl) ethanethioate is CC(=O)Sc1ccc(C=O)cc1.
What is the InChIKey of S-(4-formylphenyl) ethanethioate?
The InChIKey is PIMFYYQSMFCNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3.
What are the key properties of S-(4-formylphenyl) ethanethioate?
S-(4-formylphenyl) ethanethioate has a molecular weight of 180.23 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-formylphenyl) ethanethioate is sourced from PubChem (CID 11182978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).