5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide

C7H8O2S — CID 88890065

IUPAC5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
SMILESC#CC1=CS(=O)(=O)CCC1
InChIInChI=1S/C7H8O2S/c1-2-7-4-3-5-10(8,9)6-7/h1,6H,3-5H2
InChIKeyVYPBEYUEKGTXFN-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.71
Rot. Bonds

About 5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide

5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide (PubChem CID 88890065) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is 5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide.

Molecular Properties

Compound Name5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
PubChem CID88890065
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Name5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
SMILESC#CC1=CS(=O)(=O)CCC1
InChIInChI=1S/C7H8O2S/c1-2-7-4-3-5-10(8,9)6-7/h1,6H,3-5H2
InChIKeyVYPBEYUEKGTXFN-UHFFFAOYSA-N
XLogP0.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.71
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 5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide?
The IUPAC name of 5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide (CID 88890065) is 5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide.
What is the SMILES notation for 5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide?
The canonical SMILES for 5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide is C#CC1=CS(=O)(=O)CCC1.
What is the InChIKey of 5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide?
The InChIKey is VYPBEYUEKGTXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c1-2-7-4-3-5-10(8,9)6-7/h1,6H,3-5H2.
What are the key properties of 5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide?
5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide has a molecular weight of 156.21 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide is sourced from PubChem (CID 88890065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).