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

C8H12O2S — CID 147294365

IUPAC4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid
SMILESCC1(C)C=CC(S(=O)O)=CC1
InChIInChI=1S/C8H12O2S/c1-8(2)5-3-7(4-6-8)11(9)10/h3-5H,6H2,1-2H3,(H,9,10)
InChIKeyRXKZRLRLPUYVLY-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.08
Rot. Bonds1

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

4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid (PubChem CID 147294365) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid.

Molecular Properties

Compound Name4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid
PubChem CID147294365
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid
SMILESCC1(C)C=CC(S(=O)O)=CC1
InChIInChI=1S/C8H12O2S/c1-8(2)5-3-7(4-6-8)11(9)10/h3-5H,6H2,1-2H3,(H,9,10)
InChIKeyRXKZRLRLPUYVLY-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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

2-bromo-5,5-dimethylcyclohexa-1,3-diene
CID 101127342
1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea
CID 142666851
(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one
CID 18339304
2-amino-N-(4,4-dimethylcyclohexa-1,5-dien-1-yl)propanamide
CID 170232396
2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone
CID 139924242
1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-N,N-dimethylethanamine
CID 67710763
1-[(1R)-4-bromo-1-methylcyclohexa-2,4-dien-1-yl]ethanone
CID 70965961
N-cyclohexyl-4,4-dimethylcyclohexa-1,5-diene-1-carboxamide
CID 70944232
4,4,7-trimethylcycloundeca-2,6,10-trien-1-one
CID 74348357
amino-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanol
CID 118292910
(3E,7E,11E)-5,5,8,12-tetramethyl-1-azacyclododeca-3,7,11-trien-2-one
CID 102526052
(1Z,5E,8E)-4,4,8-trimethyl-7-oxocycloundeca-1,5,8-triene-1-carbaldehyde
CID 155934100

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid?
The IUPAC name of 4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid (CID 147294365) is 4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid.
What is the SMILES notation for 4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid?
The canonical SMILES for 4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid is CC1(C)C=CC(S(=O)O)=CC1.
What is the InChIKey of 4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid?
The InChIKey is RXKZRLRLPUYVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-8(2)5-3-7(4-6-8)11(9)10/h3-5H,6H2,1-2H3,(H,9,10).
What are the key properties of 4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid?
4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid has a molecular weight of 172.25 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid is sourced from PubChem (CID 147294365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).