2-ethynyl-5-sulfonylcyclohexa-1,3-diene

C8H6O2S — CID 156776515

IUPAC2-ethynyl-5-sulfonylcyclohexa-1,3-diene
SMILESC#CC1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C8H6O2S/c1-2-7-3-5-8(6-4-7)11(9)10/h1,3-5H,6H2
InChIKeyLMWBGJLBDXLXLV-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.56
Rot. Bonds

About 2-ethynyl-5-sulfonylcyclohexa-1,3-diene

2-ethynyl-5-sulfonylcyclohexa-1,3-diene (PubChem CID 156776515) has the molecular formula C8H6O2S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-ethynyl-5-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethynyl-5-sulfonylcyclohexa-1,3-diene
PubChem CID156776515
Molecular FormulaC8H6O2S
Molecular Weight166.20 g/mol
Exact Mass166.01
IUPAC Name2-ethynyl-5-sulfonylcyclohexa-1,3-diene
SMILESC#CC1=CCC(=S(=O)=O)C=C1
InChIInChI=1S/C8H6O2S/c1-2-7-3-5-8(6-4-7)11(9)10/h1,3-5H,6H2
InChIKeyLMWBGJLBDXLXLV-UHFFFAOYSA-N
XLogP0.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-sulfonylcyclohexa-1,5-dien-1-yl)pyrrole-2,5-dione
CID 139644347
2-ethynylcyclohexa-1,3-diene
CID 18408621
hydrazine;5-sulfonylcyclohexa-1,3-diene
CID 172693673
4,6-dichloro-N-(4-sulfonylcyclohexa-1,5-dien-1-yl)-1,3,5-triazin-2-amine
CID 19022516
1,4-diethynylcyclohexa-2,4-diene-1-carboxylic acid
CID 134586686
trichloro-[3-chloro-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propyl]silane
CID 141294858
1,4-diethynylcyclohexa-1,4-diene
CID 45079123
ethyl 6-methoxy-3-sulfonylcyclohexa-1,5-diene-1-carboxylate
CID 53445295
ethynylcyclooctatetraene
CID 71435249
3-ethynyl-2-methylcyclopent-3-en-1-one
CID 89446314
2-chloro-4-sulfonyl-3H-pyridine
CID 141179984
6-ethynyl-4aH-quinazolin-4-one
CID 91561838

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 2-ethynyl-5-sulfonylcyclohexa-1,3-diene (CID 156776515) is 2-ethynyl-5-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2-ethynyl-5-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2-ethynyl-5-sulfonylcyclohexa-1,3-diene is C#CC1=CCC(=S(=O)=O)C=C1.
What is the InChIKey of 2-ethynyl-5-sulfonylcyclohexa-1,3-diene?
The InChIKey is LMWBGJLBDXLXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S/c1-2-7-3-5-8(6-4-7)11(9)10/h1,3-5H,6H2.
What are the key properties of 2-ethynyl-5-sulfonylcyclohexa-1,3-diene?
2-ethynyl-5-sulfonylcyclohexa-1,3-diene has a molecular weight of 166.20 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 156776515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).