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

C8H14O2S — CID 163715988

IUPAC3,4-dimethylcyclohex-3-ene-1-sulfinic acid
SMILESCC1=C(C)CC(S(=O)O)CC1
InChIInChI=1S/C8H14O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h8H,3-5H2,1-2H3,(H,9,10)
InChIKeyYTDRPTSZAXGMFJ-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.10
Rot. Bonds1

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

3,4-dimethylcyclohex-3-ene-1-sulfinic acid (PubChem CID 163715988) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3,4-dimethylcyclohex-3-ene-1-sulfinic acid.

Molecular Properties

Compound Name3,4-dimethylcyclohex-3-ene-1-sulfinic acid
PubChem CID163715988
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3,4-dimethylcyclohex-3-ene-1-sulfinic acid
SMILESCC1=C(C)CC(S(=O)O)CC1
InChIInChI=1S/C8H14O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h8H,3-5H2,1-2H3,(H,9,10)
InChIKeyYTDRPTSZAXGMFJ-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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

1-(Cyclohexen-1-yl)hexane-1-sulfonic acid
CID 134925932
3,4-Dimethylcyclohex-3-ene-1-sulfonyl fluoride
CID 165453066
3,4-Dimethyloct-3-ene-1-sulfonic acid
CID 54331089
1-Cyclohexylideneethanesulfinic acid
CID 57251131
2-(2-Methyl-6-methylidenecyclohexen-1-yl)ethanesulfonic acid
CID 58174546
3-Butylhept-2-ene-1-sulfonic acid
CID 88537183
(E)-7,8-dimethylpentadec-7-ene-1-sulfinic acid
CID 89282137
4-Methylcyclohex-3-ene-1-sulfonic acid
CID 123535712
2-Methylcyclohexene-1-sulfinic acid
CID 123926848
2-Ethylcyclohexene-1-sulfonyl chloride
CID 141012059
3-(Cyclohexen-1-yl)propane-1-sulfonic acid
CID 146175197
4-(Cyclohexen-1-yl)butane-1-sulfonic acid
CID 155172152

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylcyclohex-3-ene-1-sulfinic acid?
The IUPAC name of 3,4-dimethylcyclohex-3-ene-1-sulfinic acid (CID 163715988) is 3,4-dimethylcyclohex-3-ene-1-sulfinic acid.
What is the SMILES notation for 3,4-dimethylcyclohex-3-ene-1-sulfinic acid?
The canonical SMILES for 3,4-dimethylcyclohex-3-ene-1-sulfinic acid is CC1=C(C)CC(S(=O)O)CC1.
What is the InChIKey of 3,4-dimethylcyclohex-3-ene-1-sulfinic acid?
The InChIKey is YTDRPTSZAXGMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6-3-4-8(11(9)10)5-7(6)2/h8H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 3,4-dimethylcyclohex-3-ene-1-sulfinic acid?
3,4-dimethylcyclohex-3-ene-1-sulfinic acid has a molecular weight of 174.26 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylcyclohex-3-ene-1-sulfinic acid is sourced from PubChem (CID 163715988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).