3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide

C6H6OS2 — CID 89446326

IUPAC3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide
SMILESC#CC1=CCS(=O)(=S)C1
InChIInChI=1S/C6H6OS2/c1-2-6-3-4-9(7,8)5-6/h1,3H,4-5H2
InChIKeyQPKFRORQRSDKSE-UHFFFAOYSA-N
MW158.25 g/mol
LogP0.31
Rot. Bonds

About 3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide

3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide (PubChem CID 89446326) has the molecular formula C6H6OS2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide
PubChem CID89446326
Molecular FormulaC6H6OS2
Molecular Weight158.25 g/mol
Exact Mass157.99
IUPAC Name3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide
SMILESC#CC1=CCS(=O)(=S)C1
InChIInChI=1S/C6H6OS2/c1-2-6-3-4-9(7,8)5-6/h1,3H,4-5H2
InChIKeyQPKFRORQRSDKSE-UHFFFAOYSA-N
XLogP0.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide?
The IUPAC name of 3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide (CID 89446326) is 3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide.
What is the SMILES notation for 3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide?
The canonical SMILES for 3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide is C#CC1=CCS(=O)(=S)C1.
What is the InChIKey of 3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide?
The InChIKey is QPKFRORQRSDKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS2/c1-2-6-3-4-9(7,8)5-6/h1,3H,4-5H2.
What are the key properties of 3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide?
3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide has a molecular weight of 158.25 g/mol, XLogP of 0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-sulfanylidene-2,5-dihydrothiophene 1-oxide is sourced from PubChem (CID 89446326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).