6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid

C9H17NO3S — CID 58053048

IUPAC6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
SMILESCC1=C(C)CC(S(=O)(=O)O)C(CN)C1
InChIInChI=1S/C9H17NO3S/c1-6-3-8(5-10)9(4-7(6)2)14(11,12)13/h8-9H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyHLZOPAHDRXODGX-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.95
Rot. Bonds2

About 6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid

6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid (PubChem CID 58053048) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
PubChem CID58053048
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid
SMILESCC1=C(C)CC(S(=O)(=O)O)C(CN)C1
InChIInChI=1S/C9H17NO3S/c1-6-3-8(5-10)9(4-7(6)2)14(11,12)13/h8-9H,3-5,10H2,1-2H3,(H,11,12,13)
InChIKeyHLZOPAHDRXODGX-UHFFFAOYSA-N
XLogP0.95
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
The IUPAC name of 6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid (CID 58053048) is 6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid.
What is the SMILES notation for 6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
The canonical SMILES for 6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid is CC1=C(C)CC(S(=O)(=O)O)C(CN)C1.
What is the InChIKey of 6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
The InChIKey is HLZOPAHDRXODGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-6-3-8(5-10)9(4-7(6)2)14(11,12)13/h8-9H,3-5,10H2,1-2H3,(H,11,12,13).
What are the key properties of 6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid?
6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid has a molecular weight of 219.31 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3,4-dimethylcyclohex-3-ene-1-sulfonic acid is sourced from PubChem (CID 58053048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).