2,4-dimethylcyclohex-3-ene-1-sulfinic acid

C8H14O2S — CID 163733260

IUPAC2,4-dimethylcyclohex-3-ene-1-sulfinic acid
SMILESCC1=CC(C)C(S(=O)O)CC1
InChIInChI=1S/C8H14O2S/c1-6-3-4-8(11(9)10)7(2)5-6/h5,7-8H,3-4H2,1-2H3,(H,9,10)
InChIKeyFGJKFMAMOUOMMW-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.95
Rot. Bonds1

About 2,4-dimethylcyclohex-3-ene-1-sulfinic acid

2,4-dimethylcyclohex-3-ene-1-sulfinic acid (PubChem CID 163733260) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2,4-dimethylcyclohex-3-ene-1-sulfinic acid.

Molecular Properties

Compound Name2,4-dimethylcyclohex-3-ene-1-sulfinic acid
PubChem CID163733260
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2,4-dimethylcyclohex-3-ene-1-sulfinic acid
SMILESCC1=CC(C)C(S(=O)O)CC1
InChIInChI=1S/C8H14O2S/c1-6-3-4-8(11(9)10)7(2)5-6/h5,7-8H,3-4H2,1-2H3,(H,9,10)
InChIKeyFGJKFMAMOUOMMW-UHFFFAOYSA-N
XLogP1.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylcyclohex-3-en-1-yl)-3-methylbutan-2-one
CID 175196840
2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
CID 89187199
1-(2,4-dimethylcyclohex-3-en-1-yl)ethanol
CID 118112369
(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403
4-butyl-1,3-dimethylcyclohexene;methanol
CID 20561551
1,3-dimethyl-4-(trifluoromethyl)cyclohexene
CID 162565648
5-fluoro-1,3,4-trimethylcycloheptene
CID 146579921
2-(2,4-dimethylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 21043305
2-[(2,4-dimethylcyclohex-3-en-1-yl)methoxy]acetaldehyde
CID 150569114
1,3,4-trimethyl-5-methylsulfinylcyclohexene
CID 20651669
(3R,4S)-4-(dimethoxymethyl)-1,3-dimethylcyclohexene
CID 89444486
1,3-dimethyl-4-(2-methylpropyl)cyclohexene
CID 23463248

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylcyclohex-3-ene-1-sulfinic acid?
The IUPAC name of 2,4-dimethylcyclohex-3-ene-1-sulfinic acid (CID 163733260) is 2,4-dimethylcyclohex-3-ene-1-sulfinic acid.
What is the SMILES notation for 2,4-dimethylcyclohex-3-ene-1-sulfinic acid?
The canonical SMILES for 2,4-dimethylcyclohex-3-ene-1-sulfinic acid is CC1=CC(C)C(S(=O)O)CC1.
What is the InChIKey of 2,4-dimethylcyclohex-3-ene-1-sulfinic acid?
The InChIKey is FGJKFMAMOUOMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6-3-4-8(11(9)10)7(2)5-6/h5,7-8H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2,4-dimethylcyclohex-3-ene-1-sulfinic acid?
2,4-dimethylcyclohex-3-ene-1-sulfinic acid has a molecular weight of 174.26 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylcyclohex-3-ene-1-sulfinic acid is sourced from PubChem (CID 163733260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).