6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one

C8H8O3S — CID 20643690

IUPAC6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one
SMILESC=C1C=C(S(C)(=O)=O)C=CC1=O
InChIInChI=1S/C8H8O3S/c1-6-5-7(12(2,10)11)3-4-8(6)9/h3-5H,1H2,2H3
InChIKeyJNWQECFBMTZYHQ-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.61
Rot. Bonds1

About 6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one

6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one (PubChem CID 20643690) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one
PubChem CID20643690
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one
SMILESC=C1C=C(S(C)(=O)=O)C=CC1=O
InChIInChI=1S/C8H8O3S/c1-6-5-7(12(2,10)11)3-4-8(6)9/h3-5H,1H2,2H3
InChIKeyJNWQECFBMTZYHQ-UHFFFAOYSA-N
XLogP0.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one (CID 20643690) is 6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one is C=C1C=C(S(C)(=O)=O)C=CC1=O.
What is the InChIKey of 6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one?
The InChIKey is JNWQECFBMTZYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-6-5-7(12(2,10)11)3-4-8(6)9/h3-5H,1H2,2H3.
What are the key properties of 6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one?
6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one has a molecular weight of 184.22 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-4-methylsulfonylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 20643690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).