5-methyl-6-methylsulfonylcyclohexa-1,3-diene

C8H12O2S — CID 142029713

IUPAC5-methyl-6-methylsulfonylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1S(C)(=O)=O
InChIInChI=1S/C8H12O2S/c1-7-5-3-4-6-8(7)11(2,9)10/h3-8H,1-2H3
InChIKeyHAUGCHAYBLAUJZ-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.16
Rot. Bonds1

About 5-methyl-6-methylsulfonylcyclohexa-1,3-diene

5-methyl-6-methylsulfonylcyclohexa-1,3-diene (PubChem CID 142029713) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 5-methyl-6-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-6-methylsulfonylcyclohexa-1,3-diene
PubChem CID142029713
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name5-methyl-6-methylsulfonylcyclohexa-1,3-diene
SMILESCC1C=CC=CC1S(C)(=O)=O
InChIInChI=1S/C8H12O2S/c1-7-5-3-4-6-8(7)11(2,9)10/h3-8H,1-2H3
InChIKeyHAUGCHAYBLAUJZ-UHFFFAOYSA-N
XLogP1.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3a,7a-Dihydro-1H-1-benzothiophene-1,1-dione
CID 13511342
5-Ethylsulfonyl-5-fluorocyclohexa-1,3-diene
CID 69312973
5-Fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene
CID 69315024
1-Methylsulfonyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70892344
5-Methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 71156549
2-Fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 89073508
5-Methyl-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 89965459
1-Fluoro-6-methyl-3-methylsulfonylocta-2,4-diene
CID 91149935
2-Fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene
CID 91244477
6-(Ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene
CID 91585917
5-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 91611796
5-Ethylsulfonyl-1,2-difluorocyclohexa-1,3-diene
CID 123692986

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 5-methyl-6-methylsulfonylcyclohexa-1,3-diene (CID 142029713) is 5-methyl-6-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-6-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-6-methylsulfonylcyclohexa-1,3-diene is CC1C=CC=CC1S(C)(=O)=O.
What is the InChIKey of 5-methyl-6-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is HAUGCHAYBLAUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-7-5-3-4-6-8(7)11(2,9)10/h3-8H,1-2H3.
What are the key properties of 5-methyl-6-methylsulfonylcyclohexa-1,3-diene?
5-methyl-6-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 172.25 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 142029713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).