S-(benzenecarbonothioyl) ethanethioate

C9H8OS2 — CID 12719718

IUPACS-(benzenecarbonothioyl) ethanethioate
SMILESCC(=O)SC(=S)c1ccccc1
InChIInChI=1S/C9H8OS2/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyGCOKYJIOMRGFOU-UHFFFAOYSA-N
MW196.30 g/mol
LogP2.64
Rot. Bonds1

About S-(benzenecarbonothioyl) ethanethioate

S-(benzenecarbonothioyl) ethanethioate (PubChem CID 12719718) has the molecular formula C9H8OS2 and a molecular weight of 196.30 g/mol. Its IUPAC name is S-(benzenecarbonothioyl) ethanethioate.

Molecular Properties

Compound NameS-(benzenecarbonothioyl) ethanethioate
PubChem CID12719718
Molecular FormulaC9H8OS2
Molecular Weight196.30 g/mol
Exact Mass196.00
IUPAC NameS-(benzenecarbonothioyl) ethanethioate
SMILESCC(=O)SC(=S)c1ccccc1
InChIInChI=1S/C9H8OS2/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyGCOKYJIOMRGFOU-UHFFFAOYSA-N
XLogP2.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(benzenecarbonothioyl) ethanethioate?
The IUPAC name of S-(benzenecarbonothioyl) ethanethioate (CID 12719718) is S-(benzenecarbonothioyl) ethanethioate.
What is the SMILES notation for S-(benzenecarbonothioyl) ethanethioate?
The canonical SMILES for S-(benzenecarbonothioyl) ethanethioate is CC(=O)SC(=S)c1ccccc1.
What is the InChIKey of S-(benzenecarbonothioyl) ethanethioate?
The InChIKey is GCOKYJIOMRGFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS2/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of S-(benzenecarbonothioyl) ethanethioate?
S-(benzenecarbonothioyl) ethanethioate has a molecular weight of 196.30 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(benzenecarbonothioyl) ethanethioate is sourced from PubChem (CID 12719718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).