3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid

C8H12O2S — CID 147676274

IUPAC3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid
SMILESCC1C=CC(S(=O)O)=CC1C
InChIInChI=1S/C8H12O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h3-7H,1-2H3,(H,9,10)
InChIKeyFOTBTHHDBLFKPG-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.93
Rot. Bonds1

About 3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid

3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid (PubChem CID 147676274) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid.

Molecular Properties

Compound Name3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid
PubChem CID147676274
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid
SMILESCC1C=CC(S(=O)O)=CC1C
InChIInChI=1S/C8H12O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h3-7H,1-2H3,(H,9,10)
InChIKeyFOTBTHHDBLFKPG-UHFFFAOYSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 89336336
3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane
CID 158241854
(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine
CID 164736851
ethane;2-fluoro-5,6-dimethylcyclohexa-1,3-diene
CID 144993516
2,4-dimethylcyclohex-3-ene-1-sulfinic acid
CID 163733260
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen
CID 143594251
6-(4-chloro-3-methylcyclohexa-1,5-dien-1-yl)sulfinyl-1-hydroxy-3H-2,1-benzoxaborole
CID 89346127
4,5-dimethylcyclohexa-2,6-diene-1,2-diol
CID 58085910
(4S)-4,5-dimethylcyclopent-2-en-1-one
CID 59939751
(4S,5R)-4,5-dimethylcyclopent-2-en-1-one
CID 12892584
(6R)-2,5,6-trimethyl-3-methylsulfinylcyclohexa-1,3-diene
CID 174311367
4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid
CID 147294365

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid?
The IUPAC name of 3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid (CID 147676274) is 3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid.
What is the SMILES notation for 3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid?
The canonical SMILES for 3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid is CC1C=CC(S(=O)O)=CC1C.
What is the InChIKey of 3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid?
The InChIKey is FOTBTHHDBLFKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h3-7H,1-2H3,(H,9,10).
What are the key properties of 3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid?
3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid has a molecular weight of 172.25 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid is sourced from PubChem (CID 147676274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).