3-deuterio-3H-furan-2-thione

C4H4OS — CID 154603718

IUPAC3-deuterio-3H-furan-2-thione
SMILES[2H]C1C=COC1=S
InChIInChI=1S/C4H4OS/c6-4-2-1-3-5-4/h1,3H,2H2/i2D
InChIKeyCEMVEOYUFZPWCY-VMNATFBRSA-N
MW101.15 g/mol
LogP1.25
Rot. Bonds

About 3-deuterio-3H-furan-2-thione

3-deuterio-3H-furan-2-thione (PubChem CID 154603718) has the molecular formula C4H4OS and a molecular weight of 101.15 g/mol. Its IUPAC name is 3-deuterio-3H-furan-2-thione.

Molecular Properties

Compound Name3-deuterio-3H-furan-2-thione
PubChem CID154603718
Molecular FormulaC4H4OS
Molecular Weight101.15 g/mol
Exact Mass101.00
IUPAC Name3-deuterio-3H-furan-2-thione
SMILES[2H]C1C=COC1=S
InChIInChI=1S/C4H4OS/c6-4-2-1-3-5-4/h1,3H,2H2/i2D
InChIKeyCEMVEOYUFZPWCY-VMNATFBRSA-N
XLogP1.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.15
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-3H-furan-2-thione?
The IUPAC name of 3-deuterio-3H-furan-2-thione (CID 154603718) is 3-deuterio-3H-furan-2-thione.
What is the SMILES notation for 3-deuterio-3H-furan-2-thione?
The canonical SMILES for 3-deuterio-3H-furan-2-thione is [2H]C1C=COC1=S.
What is the InChIKey of 3-deuterio-3H-furan-2-thione?
The InChIKey is CEMVEOYUFZPWCY-VMNATFBRSA-N. The full InChI is InChI=1S/C4H4OS/c6-4-2-1-3-5-4/h1,3H,2H2/i2D.
What are the key properties of 3-deuterio-3H-furan-2-thione?
3-deuterio-3H-furan-2-thione has a molecular weight of 101.15 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-3H-furan-2-thione is sourced from PubChem (CID 154603718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).