5-(methylsulfonylmethyl)cyclohexa-1,3-diene

C8H12O2S — CID 19811509

IUPAC5-(methylsulfonylmethyl)cyclohexa-1,3-diene
SMILESCS(=O)(=O)CC1C=CC=CC1
InChIInChI=1S/C8H12O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-5,8H,6-7H2,1H3
InChIKeyHEEMIOMZENRUTB-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.16
Rot. Bonds2

About 5-(methylsulfonylmethyl)cyclohexa-1,3-diene

5-(methylsulfonylmethyl)cyclohexa-1,3-diene (PubChem CID 19811509) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 5-(methylsulfonylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(methylsulfonylmethyl)cyclohexa-1,3-diene
PubChem CID19811509
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name5-(methylsulfonylmethyl)cyclohexa-1,3-diene
SMILESCS(=O)(=O)CC1C=CC=CC1
InChIInChI=1S/C8H12O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-5,8H,6-7H2,1H3
InChIKeyHEEMIOMZENRUTB-UHFFFAOYSA-N
XLogP1.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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-(methylsulfonylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(methylsulfonylmethyl)cyclohexa-1,3-diene (CID 19811509) is 5-(methylsulfonylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(methylsulfonylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(methylsulfonylmethyl)cyclohexa-1,3-diene is CS(=O)(=O)CC1C=CC=CC1.
What is the InChIKey of 5-(methylsulfonylmethyl)cyclohexa-1,3-diene?
The InChIKey is HEEMIOMZENRUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-11(9,10)7-8-5-3-2-4-6-8/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-(methylsulfonylmethyl)cyclohexa-1,3-diene?
5-(methylsulfonylmethyl)cyclohexa-1,3-diene has a molecular weight of 172.25 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfonylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 19811509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).