5-methylidene-6-sulfonylcyclohexa-1,3-diene

C7H6O2S — CID 134877141

IUPAC5-methylidene-6-sulfonylcyclohexa-1,3-diene
SMILESC=C1C=CC=CC1=S(=O)=O
InChIInChI=1S/C7H6O2S/c1-6-4-2-3-5-7(6)10(8)9/h2-5H,1H2
InChIKeyQSBYLSSMTVQXBA-UHFFFAOYSA-N
MW154.19 g/mol
LogP0.72
Rot. Bonds

About 5-methylidene-6-sulfonylcyclohexa-1,3-diene

5-methylidene-6-sulfonylcyclohexa-1,3-diene (PubChem CID 134877141) has the molecular formula C7H6O2S and a molecular weight of 154.19 g/mol. Its IUPAC name is 5-methylidene-6-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methylidene-6-sulfonylcyclohexa-1,3-diene
PubChem CID134877141
Molecular FormulaC7H6O2S
Molecular Weight154.19 g/mol
Exact Mass154.01
IUPAC Name5-methylidene-6-sulfonylcyclohexa-1,3-diene
SMILESC=C1C=CC=CC1=S(=O)=O
InChIInChI=1S/C7H6O2S/c1-6-4-2-3-5-7(6)10(8)9/h2-5H,1H2
InChIKeyQSBYLSSMTVQXBA-UHFFFAOYSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-6-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 5-methylidene-6-sulfonylcyclohexa-1,3-diene (CID 134877141) is 5-methylidene-6-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-methylidene-6-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5-methylidene-6-sulfonylcyclohexa-1,3-diene is C=C1C=CC=CC1=S(=O)=O.
What is the InChIKey of 5-methylidene-6-sulfonylcyclohexa-1,3-diene?
The InChIKey is QSBYLSSMTVQXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S/c1-6-4-2-3-5-7(6)10(8)9/h2-5H,1H2.
What are the key properties of 5-methylidene-6-sulfonylcyclohexa-1,3-diene?
5-methylidene-6-sulfonylcyclohexa-1,3-diene has a molecular weight of 154.19 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-6-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 134877141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).