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

C7H8O2S — CID 89442093

IUPAC3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
SMILESC#CC1CC=CS(=O)(=O)C1
InChIInChI=1S/C7H8O2S/c1-2-7-4-3-5-10(8,9)6-7/h1,3,5,7H,4,6H2
InChIKeyVLVJZFOGXORJIL-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.57
Rot. Bonds

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

3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide (PubChem CID 89442093) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is 3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide.

Molecular Properties

Compound Name3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
PubChem CID89442093
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Name3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
SMILESC#CC1CC=CS(=O)(=O)C1
InChIInChI=1S/C7H8O2S/c1-2-7-4-3-5-10(8,9)6-7/h1,3,5,7H,4,6H2
InChIKeyVLVJZFOGXORJIL-UHFFFAOYSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Pent-4-en-1-ynylsulfonylpent-1-ene
CID 56990907
4-methyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
CID 67988698
3-ethynyl-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 88890063
5-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
CID 88890065
3-ethynyl-3,4-dihydro-2H-thiopyran 1-oxide
CID 89441628
3-Ethynyl-2-methyl-2,3-dihydrothiophene 1,1-dioxide
CID 89446377
3-Ethynyl-2,3-dihydrothiophene 1,1-dioxide
CID 89446544
3-Ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide
CID 89446589
3-Methyl-5-methylsulfonylpent-1-ene
CID 123777962
(4S)-4-methyl-5-methylsulfonylpent-1-ene
CID 159814888

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide?
The IUPAC name of 3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide (CID 89442093) is 3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide.
What is the SMILES notation for 3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide?
The canonical SMILES for 3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide is C#CC1CC=CS(=O)(=O)C1.
What is the InChIKey of 3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide?
The InChIKey is VLVJZFOGXORJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c1-2-7-4-3-5-10(8,9)6-7/h1,3,5,7H,4,6H2.
What are the key properties of 3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide?
3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide has a molecular weight of 156.21 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide is sourced from PubChem (CID 89442093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).