3,5-diamino-4-methylbenzenesulfinic acid

C7H10N2O2S — CID 57051947

IUPAC3,5-diamino-4-methylbenzenesulfinic acid
SMILESCc1c(N)cc(S(=O)O)cc1N
InChIInChI=1S/C7H10N2O2S/c1-4-6(8)2-5(12(10)11)3-7(4)9/h2-3H,8-9H2,1H3,(H,10,11)
InChIKeyPKDWKHCPZGOMJG-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.74
Rot. Bonds1

About 3,5-diamino-4-methylbenzenesulfinic acid

3,5-diamino-4-methylbenzenesulfinic acid (PubChem CID 57051947) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 3,5-diamino-4-methylbenzenesulfinic acid.

Molecular Properties

Compound Name3,5-diamino-4-methylbenzenesulfinic acid
PubChem CID57051947
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name3,5-diamino-4-methylbenzenesulfinic acid
SMILESCc1c(N)cc(S(=O)O)cc1N
InChIInChI=1S/C7H10N2O2S/c1-4-6(8)2-5(12(10)11)3-7(4)9/h2-3H,8-9H2,1H3,(H,10,11)
InChIKeyPKDWKHCPZGOMJG-UHFFFAOYSA-N
XLogP0.74
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.74
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 3,5-diamino-4-methylbenzenesulfinic acid?
The IUPAC name of 3,5-diamino-4-methylbenzenesulfinic acid (CID 57051947) is 3,5-diamino-4-methylbenzenesulfinic acid.
What is the SMILES notation for 3,5-diamino-4-methylbenzenesulfinic acid?
The canonical SMILES for 3,5-diamino-4-methylbenzenesulfinic acid is Cc1c(N)cc(S(=O)O)cc1N.
What is the InChIKey of 3,5-diamino-4-methylbenzenesulfinic acid?
The InChIKey is PKDWKHCPZGOMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-4-6(8)2-5(12(10)11)3-7(4)9/h2-3H,8-9H2,1H3,(H,10,11).
What are the key properties of 3,5-diamino-4-methylbenzenesulfinic acid?
3,5-diamino-4-methylbenzenesulfinic acid has a molecular weight of 186.24 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-methylbenzenesulfinic acid is sourced from PubChem (CID 57051947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).