S-(furan-3-ylmethyl) ethanethioate

C7H8O2S — CID 54451290

IUPACS-(furan-3-ylmethyl) ethanethioate
SMILESCC(=O)SCc1ccoc1
InChIInChI=1S/C7H8O2S/c1-6(8)10-5-7-2-3-9-4-7/h2-4H,5H2,1H3
InChIKeyWVDUYVQCNQIVMD-UHFFFAOYSA-N
MW156.21 g/mol
LogP2.06
Rot. Bonds2

About S-(furan-3-ylmethyl) ethanethioate

S-(furan-3-ylmethyl) ethanethioate (PubChem CID 54451290) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is S-(furan-3-ylmethyl) ethanethioate.

Molecular Properties

Compound NameS-(furan-3-ylmethyl) ethanethioate
PubChem CID54451290
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC NameS-(furan-3-ylmethyl) ethanethioate
SMILESCC(=O)SCc1ccoc1
InChIInChI=1S/C7H8O2S/c1-6(8)10-5-7-2-3-9-4-7/h2-4H,5H2,1H3
InChIKeyWVDUYVQCNQIVMD-UHFFFAOYSA-N
XLogP2.06
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 52.06
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-3-ylmethyl) ethanethioate?
The IUPAC name of S-(furan-3-ylmethyl) ethanethioate (CID 54451290) is S-(furan-3-ylmethyl) ethanethioate.
What is the SMILES notation for S-(furan-3-ylmethyl) ethanethioate?
The canonical SMILES for S-(furan-3-ylmethyl) ethanethioate is CC(=O)SCc1ccoc1.
What is the InChIKey of S-(furan-3-ylmethyl) ethanethioate?
The InChIKey is WVDUYVQCNQIVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c1-6(8)10-5-7-2-3-9-4-7/h2-4H,5H2,1H3.
What are the key properties of S-(furan-3-ylmethyl) ethanethioate?
S-(furan-3-ylmethyl) ethanethioate has a molecular weight of 156.21 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(furan-3-ylmethyl) ethanethioate is sourced from PubChem (CID 54451290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).