1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid

C8H12O2S — CID 163846688

IUPAC1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid
SMILESCC1=CC=CC(C)(S(=O)O)C1
InChIInChI=1S/C8H12O2S/c1-7-4-3-5-8(2,6-7)11(9)10/h3-5H,6H2,1-2H3,(H,9,10)
InChIKeyOQUSBHLUHXYZOZ-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.87
Rot. Bonds1

About 1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid

1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid (PubChem CID 163846688) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid.

Molecular Properties

Compound Name1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid
PubChem CID163846688
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid
SMILESCC1=CC=CC(C)(S(=O)O)C1
InChIInChI=1S/C8H12O2S/c1-7-4-3-5-8(2,6-7)11(9)10/h3-5H,6H2,1-2H3,(H,9,10)
InChIKeyOQUSBHLUHXYZOZ-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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-(2-bromoethyl)-5-methylcyclohexa-2,4-dien-1-ol
CID 174615430
azanium 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141478891
5-methyl-1-prop-1-en-2-ylcyclohexa-2,4-dien-1-ol
CID 139919540
1,1-dihydroxypropyl 1,5-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141237586
1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141111957
(1,5-dimethylcyclohexa-2,4-dien-1-yl) benzenecarboperoxoate
CID 141036052
(5R)-5-[(1R)-1-chloropropyl]-1,5-dimethylcyclohexa-1,3-diene
CID 124639676
(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid
CID 123541788
(5R)-5-[(1S)-1-chloropropyl]-1,5-dimethylcyclohexa-1,3-diene
CID 124639675
N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide
CID 141008417
1,5-dimethylcyclohexa-2,4-dien-1-ol;2,4-dimethylphenol
CID 159180847
5-(4-bromobutoxy)-1,5-dimethylcyclohexa-1,3-diene
CID 141443733

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid?
The IUPAC name of 1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid (CID 163846688) is 1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid.
What is the SMILES notation for 1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid?
The canonical SMILES for 1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid is CC1=CC=CC(C)(S(=O)O)C1.
What is the InChIKey of 1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid?
The InChIKey is OQUSBHLUHXYZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-7-4-3-5-8(2,6-7)11(9)10/h3-5H,6H2,1-2H3,(H,9,10).
What are the key properties of 1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid?
1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid has a molecular weight of 172.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid is sourced from PubChem (CID 163846688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).