3-amino-4-methyl-2-sulfanylbenzenesulfonic acid

C7H9NO3S2 — CID 20504766

IUPAC3-amino-4-methyl-2-sulfanylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(S)c1N
InChIInChI=1S/C7H9NO3S2/c1-4-2-3-5(13(9,10)11)7(12)6(4)8/h2-3,12H,8H2,1H3,(H,9,10,11)
InChIKeyJEOITBTWPFEEFP-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.11
Rot. Bonds1

About 3-amino-4-methyl-2-sulfanylbenzenesulfonic acid

3-amino-4-methyl-2-sulfanylbenzenesulfonic acid (PubChem CID 20504766) has the molecular formula C7H9NO3S2 and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-amino-4-methyl-2-sulfanylbenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-methyl-2-sulfanylbenzenesulfonic acid
PubChem CID20504766
Molecular FormulaC7H9NO3S2
Molecular Weight219.29 g/mol
Exact Mass219.00
IUPAC Name3-amino-4-methyl-2-sulfanylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(S)c1N
InChIInChI=1S/C7H9NO3S2/c1-4-2-3-5(13(9,10)11)7(12)6(4)8/h2-3,12H,8H2,1H3,(H,9,10,11)
InChIKeyJEOITBTWPFEEFP-UHFFFAOYSA-N
XLogP1.11
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid
CID 22766357
2-methylbenzenesulfonic acid;nickel
CID 174250296
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
4-amino-3-methylbenzene-1,2-disulfonic acid
CID 57282558
4-amino-2-sulfanylbenzenesulfonic acid
CID 23287472
2-amino-3-methyl-6-propan-2-ylbenzenesulfonic acid
CID 154362313
6-amino-2-methylpyridine-3-sulfonic acid
CID 97034584
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
4,5,6-trimethylnaphthalene-1-sulfonic acid
CID 54551702
3-ethyl-2-sulfanylbenzenesulfonic acid
CID 87251057
2,6-dimethyl-3-sulfamoylbenzenesulfonic acid
CID 174875522
2,3-dimethyl-6-sulfobenzoic acid
CID 53400818

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-2-sulfanylbenzenesulfonic acid?
The IUPAC name of 3-amino-4-methyl-2-sulfanylbenzenesulfonic acid (CID 20504766) is 3-amino-4-methyl-2-sulfanylbenzenesulfonic acid.
What is the SMILES notation for 3-amino-4-methyl-2-sulfanylbenzenesulfonic acid?
The canonical SMILES for 3-amino-4-methyl-2-sulfanylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(S)c1N.
What is the InChIKey of 3-amino-4-methyl-2-sulfanylbenzenesulfonic acid?
The InChIKey is JEOITBTWPFEEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S2/c1-4-2-3-5(13(9,10)11)7(12)6(4)8/h2-3,12H,8H2,1H3,(H,9,10,11).
What are the key properties of 3-amino-4-methyl-2-sulfanylbenzenesulfonic acid?
3-amino-4-methyl-2-sulfanylbenzenesulfonic acid has a molecular weight of 219.29 g/mol, XLogP of 1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-2-sulfanylbenzenesulfonic acid is sourced from PubChem (CID 20504766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).