3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate

C11H22NO2S- — CID 59508928

IUPAC3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate
SMILESCC1C(C)C(CN)C(C)C(S(=O)[O-])C1C
InChIInChI=1S/C11H23NO2S/c1-6-7(2)10(5-12)9(4)11(8(6)3)15(13)14/h6-11H,5,12H2,1-4H3,(H,13,14)/p-1
InChIKeyNVHANMKVUGVFAI-UHFFFAOYSA-M
MW232.37 g/mol
LogP1.37
Rot. Bonds2

About 3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate

3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate (PubChem CID 59508928) has the molecular formula C11H22NO2S- and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate.

Molecular Properties

Compound Name3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate
PubChem CID59508928
Molecular FormulaC11H22NO2S-
Molecular Weight232.37 g/mol
Exact Mass232.14
IUPAC Name3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate
SMILESCC1C(C)C(CN)C(C)C(S(=O)[O-])C1C
InChIInChI=1S/C11H23NO2S/c1-6-7(2)10(5-12)9(4)11(8(6)3)15(13)14/h6-11H,5,12H2,1-4H3,(H,13,14)/p-1
InChIKeyNVHANMKVUGVFAI-UHFFFAOYSA-M
XLogP1.37
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate?
The IUPAC name of 3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate (CID 59508928) is 3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate.
What is the SMILES notation for 3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate?
The canonical SMILES for 3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate is CC1C(C)C(CN)C(C)C(S(=O)[O-])C1C.
What is the InChIKey of 3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate?
The InChIKey is NVHANMKVUGVFAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23NO2S/c1-6-7(2)10(5-12)9(4)11(8(6)3)15(13)14/h6-11H,5,12H2,1-4H3,(H,13,14)/p-1.
What are the key properties of 3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate?
3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate has a molecular weight of 232.37 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4,5,6-tetramethylcyclohexane-1-sulfinate is sourced from PubChem (CID 59508928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).