S-(furan-2-yl) ethanethioate

C6H6O2S — CID 15389921

IUPACS-(furan-2-yl) ethanethioate
SMILESCC(=O)Sc1ccco1
InChIInChI=1S/C6H6O2S/c1-5(7)9-6-3-2-4-8-6/h2-4H,1H3
InChIKeyWGDPEVBIVGBCBV-UHFFFAOYSA-N
MW142.18 g/mol
LogP1.92
Rot. Bonds1

About S-(furan-2-yl) ethanethioate

S-(furan-2-yl) ethanethioate (PubChem CID 15389921) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is S-(furan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(furan-2-yl) ethanethioate
PubChem CID15389921
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC NameS-(furan-2-yl) ethanethioate
SMILESCC(=O)Sc1ccco1
InChIInChI=1S/C6H6O2S/c1-5(7)9-6-3-2-4-8-6/h2-4H,1H3
InChIKeyWGDPEVBIVGBCBV-UHFFFAOYSA-N
XLogP1.92
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 51.92
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-(furan-2-yl) ethanethioate?
The IUPAC name of S-(furan-2-yl) ethanethioate (CID 15389921) is S-(furan-2-yl) ethanethioate.
What is the SMILES notation for S-(furan-2-yl) ethanethioate?
The canonical SMILES for S-(furan-2-yl) ethanethioate is CC(=O)Sc1ccco1.
What is the InChIKey of S-(furan-2-yl) ethanethioate?
The InChIKey is WGDPEVBIVGBCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c1-5(7)9-6-3-2-4-8-6/h2-4H,1H3.
What are the key properties of S-(furan-2-yl) ethanethioate?
S-(furan-2-yl) ethanethioate has a molecular weight of 142.18 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(furan-2-yl) ethanethioate is sourced from PubChem (CID 15389921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).