(2,4-diaminophenyl)methanesulfinic acid

C7H10N2O2S — CID 174958069

IUPAC(2,4-diaminophenyl)methanesulfinic acid
SMILESNc1ccc(CS(=O)O)c(N)c1
InChIInChI=1S/C7H10N2O2S/c8-6-2-1-5(4-12(10)11)7(9)3-6/h1-3H,4,8-9H2,(H,10,11)
InChIKeyKKLIALNEHWWZTR-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.57
Rot. Bonds2

About (2,4-diaminophenyl)methanesulfinic acid

(2,4-diaminophenyl)methanesulfinic acid (PubChem CID 174958069) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is (2,4-diaminophenyl)methanesulfinic acid.

Molecular Properties

Compound Name(2,4-diaminophenyl)methanesulfinic acid
PubChem CID174958069
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name(2,4-diaminophenyl)methanesulfinic acid
SMILESNc1ccc(CS(=O)O)c(N)c1
InChIInChI=1S/C7H10N2O2S/c8-6-2-1-5(4-12(10)11)7(9)3-6/h1-3H,4,8-9H2,(H,10,11)
InChIKeyKKLIALNEHWWZTR-UHFFFAOYSA-N
XLogP0.57
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2,4-diaminophenyl)methanesulfinic acid?
The IUPAC name of (2,4-diaminophenyl)methanesulfinic acid (CID 174958069) is (2,4-diaminophenyl)methanesulfinic acid.
What is the SMILES notation for (2,4-diaminophenyl)methanesulfinic acid?
The canonical SMILES for (2,4-diaminophenyl)methanesulfinic acid is Nc1ccc(CS(=O)O)c(N)c1.
What is the InChIKey of (2,4-diaminophenyl)methanesulfinic acid?
The InChIKey is KKLIALNEHWWZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c8-6-2-1-5(4-12(10)11)7(9)3-6/h1-3H,4,8-9H2,(H,10,11).
What are the key properties of (2,4-diaminophenyl)methanesulfinic acid?
(2,4-diaminophenyl)methanesulfinic acid has a molecular weight of 186.24 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminophenyl)methanesulfinic acid is sourced from PubChem (CID 174958069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).