2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid

C13H23NO2S — CID 67737279

IUPAC2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid
SMILESCCCCCNC1(C)C=CC=C(C)C1S(=O)O
InChIInChI=1S/C13H23NO2S/c1-4-5-6-10-14-13(3)9-7-8-11(2)12(13)17(15)16/h7-9,12,14H,4-6,10H2,1-3H3,(H,15,16)
InChIKeyFVJIQYAMRZGQEB-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.63
Rot. Bonds6

About 2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid

2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid (PubChem CID 67737279) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid.

Molecular Properties

Compound Name2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid
PubChem CID67737279
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid
SMILESCCCCCNC1(C)C=CC=C(C)C1S(=O)O
InChIInChI=1S/C13H23NO2S/c1-4-5-6-10-14-13(3)9-7-8-11(2)12(13)17(15)16/h7-9,12,14H,4-6,10H2,1-3H3,(H,15,16)
InChIKeyFVJIQYAMRZGQEB-UHFFFAOYSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid?
The IUPAC name of 2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid (CID 67737279) is 2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid.
What is the SMILES notation for 2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid?
The canonical SMILES for 2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid is CCCCCNC1(C)C=CC=C(C)C1S(=O)O.
What is the InChIKey of 2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid?
The InChIKey is FVJIQYAMRZGQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-4-5-6-10-14-13(3)9-7-8-11(2)12(13)17(15)16/h7-9,12,14H,4-6,10H2,1-3H3,(H,15,16).
What are the key properties of 2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid?
2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid has a molecular weight of 257.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid is sourced from PubChem (CID 67737279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).