5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide

C7H8OS — CID 88890052

IUPAC5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide
SMILESC#CC1=CCCS(=O)C1
InChIInChI=1S/C7H8OS/c1-2-7-4-3-5-9(8)6-7/h1,4H,3,5-6H2
InChIKeyXKUQALZXIOXBBF-UHFFFAOYSA-N
MW140.21 g/mol
LogP0.70
Rot. Bonds

About 5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide

5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide (PubChem CID 88890052) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide.

Molecular Properties

Compound Name5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide
PubChem CID88890052
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide
SMILESC#CC1=CCCS(=O)C1
InChIInChI=1S/C7H8OS/c1-2-7-4-3-5-9(8)6-7/h1,4H,3,5-6H2
InChIKeyXKUQALZXIOXBBF-UHFFFAOYSA-N
XLogP0.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide?
The IUPAC name of 5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide (CID 88890052) is 5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide.
What is the SMILES notation for 5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide?
The canonical SMILES for 5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide is C#CC1=CCCS(=O)C1.
What is the InChIKey of 5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide?
The InChIKey is XKUQALZXIOXBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c1-2-7-4-3-5-9(8)6-7/h1,4H,3,5-6H2.
What are the key properties of 5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide?
5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide has a molecular weight of 140.21 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3,6-dihydro-2H-thiopyran 1-oxide is sourced from PubChem (CID 88890052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).