1,4-oxathiane-2-thione

C4H6OS2 — CID 91240063

IUPAC1,4-oxathiane-2-thione
SMILESS=C1CSCCO1
InChIInChI=1S/C4H6OS2/c6-4-3-7-2-1-5-4/h1-3H2
InChIKeyWJFNDKSOIORPEN-UHFFFAOYSA-N
MW134.22 g/mol
LogP1.08
Rot. Bonds

About 1,4-oxathiane-2-thione

1,4-oxathiane-2-thione (PubChem CID 91240063) has the molecular formula C4H6OS2 and a molecular weight of 134.22 g/mol. Its IUPAC name is 1,4-oxathiane-2-thione.

Molecular Properties

Compound Name1,4-oxathiane-2-thione
PubChem CID91240063
Molecular FormulaC4H6OS2
Molecular Weight134.22 g/mol
Exact Mass133.99
IUPAC Name1,4-oxathiane-2-thione
SMILESS=C1CSCCO1
InChIInChI=1S/C4H6OS2/c6-4-3-7-2-1-5-4/h1-3H2
InChIKeyWJFNDKSOIORPEN-UHFFFAOYSA-N
XLogP1.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,4-oxathiane-2-thione?
The IUPAC name of 1,4-oxathiane-2-thione (CID 91240063) is 1,4-oxathiane-2-thione.
What is the SMILES notation for 1,4-oxathiane-2-thione?
The canonical SMILES for 1,4-oxathiane-2-thione is S=C1CSCCO1.
What is the InChIKey of 1,4-oxathiane-2-thione?
The InChIKey is WJFNDKSOIORPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS2/c6-4-3-7-2-1-5-4/h1-3H2.
What are the key properties of 1,4-oxathiane-2-thione?
1,4-oxathiane-2-thione has a molecular weight of 134.22 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathiane-2-thione is sourced from PubChem (CID 91240063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).