2,5-dihydrothiophene 1-oxide

C4H6OS — CID 12739522

IUPAC2,5-dihydrothiophene 1-oxide
SMILESO=S1CC=CC1
InChIInChI=1S/C4H6OS/c5-6-3-1-2-4-6/h1-2H,3-4H2
InChIKeyAUKPMQUAYVMURI-UHFFFAOYSA-N
MW102.16 g/mol
LogP0.30
Rot. Bonds

About 2,5-dihydrothiophene 1-oxide

2,5-dihydrothiophene 1-oxide (PubChem CID 12739522) has the molecular formula C4H6OS and a molecular weight of 102.16 g/mol. Its IUPAC name is 2,5-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name2,5-dihydrothiophene 1-oxide
PubChem CID12739522
Molecular FormulaC4H6OS
Molecular Weight102.16 g/mol
Exact Mass102.01
IUPAC Name2,5-dihydrothiophene 1-oxide
SMILESO=S1CC=CC1
InChIInChI=1S/C4H6OS/c5-6-3-1-2-4-6/h1-2H,3-4H2
InChIKeyAUKPMQUAYVMURI-UHFFFAOYSA-N
XLogP0.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydrothiophene 1-oxide?
The IUPAC name of 2,5-dihydrothiophene 1-oxide (CID 12739522) is 2,5-dihydrothiophene 1-oxide.
What is the SMILES notation for 2,5-dihydrothiophene 1-oxide?
The canonical SMILES for 2,5-dihydrothiophene 1-oxide is O=S1CC=CC1.
What is the InChIKey of 2,5-dihydrothiophene 1-oxide?
The InChIKey is AUKPMQUAYVMURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS/c5-6-3-1-2-4-6/h1-2H,3-4H2.
What are the key properties of 2,5-dihydrothiophene 1-oxide?
2,5-dihydrothiophene 1-oxide has a molecular weight of 102.16 g/mol, XLogP of 0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydrothiophene 1-oxide is sourced from PubChem (CID 12739522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).