4-amino-2,5-dimethylbenzenesulfinic acid

C8H11NO2S — CID 89308116

IUPAC4-amino-2,5-dimethylbenzenesulfinic acid
SMILESCc1cc(S(=O)O)c(C)cc1N
InChIInChI=1S/C8H11NO2S/c1-5-4-8(12(10)11)6(2)3-7(5)9/h3-4H,9H2,1-2H3,(H,10,11)
InChIKeyFWVDAHGPBZZWMN-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.47
Rot. Bonds1

About 4-amino-2,5-dimethylbenzenesulfinic acid

4-amino-2,5-dimethylbenzenesulfinic acid (PubChem CID 89308116) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-amino-2,5-dimethylbenzenesulfinic acid.

Molecular Properties

Compound Name4-amino-2,5-dimethylbenzenesulfinic acid
PubChem CID89308116
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name4-amino-2,5-dimethylbenzenesulfinic acid
SMILESCc1cc(S(=O)O)c(C)cc1N
InChIInChI=1S/C8H11NO2S/c1-5-4-8(12(10)11)6(2)3-7(5)9/h3-4H,9H2,1-2H3,(H,10,11)
InChIKeyFWVDAHGPBZZWMN-UHFFFAOYSA-N
XLogP1.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,5-dimethylbenzenesulfinic acid?
The IUPAC name of 4-amino-2,5-dimethylbenzenesulfinic acid (CID 89308116) is 4-amino-2,5-dimethylbenzenesulfinic acid.
What is the SMILES notation for 4-amino-2,5-dimethylbenzenesulfinic acid?
The canonical SMILES for 4-amino-2,5-dimethylbenzenesulfinic acid is Cc1cc(S(=O)O)c(C)cc1N.
What is the InChIKey of 4-amino-2,5-dimethylbenzenesulfinic acid?
The InChIKey is FWVDAHGPBZZWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-5-4-8(12(10)11)6(2)3-7(5)9/h3-4H,9H2,1-2H3,(H,10,11).
What are the key properties of 4-amino-2,5-dimethylbenzenesulfinic acid?
4-amino-2,5-dimethylbenzenesulfinic acid has a molecular weight of 185.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-dimethylbenzenesulfinic acid is sourced from PubChem (CID 89308116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).