4-(ethanethioylamino)benzenesulfonic acid

C8H9NO3S2 — CID 22955667

IUPAC4-(ethanethioylamino)benzenesulfonic acid
SMILESCC(=S)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9NO3S2/c1-6(13)9-7-2-4-8(5-3-7)14(10,11)12/h2-5H,1H3,(H,9,13)(H,10,11,12)
InChIKeyKOCUAFDMKZGALF-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.69
Rot. Bonds2

About 4-(ethanethioylamino)benzenesulfonic acid

4-(ethanethioylamino)benzenesulfonic acid (PubChem CID 22955667) has the molecular formula C8H9NO3S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(ethanethioylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(ethanethioylamino)benzenesulfonic acid
PubChem CID22955667
Molecular FormulaC8H9NO3S2
Molecular Weight231.30 g/mol
Exact Mass231.00
IUPAC Name4-(ethanethioylamino)benzenesulfonic acid
SMILESCC(=S)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9NO3S2/c1-6(13)9-7-2-4-8(5-3-7)14(10,11)12/h2-5H,1H3,(H,9,13)(H,10,11,12)
InChIKeyKOCUAFDMKZGALF-UHFFFAOYSA-N
XLogP1.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetamidobenzenesulfonic acid chloride
CID 53446633
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
Sodium 4-sulfophenylurea
CID 87590877
4-(2-methylprop-2-enoylamino)benzenesulfonic acid;prop-1-ene
CID 174843507
sodium 4-(ethanethioylamino)benzoate
CID 22955653
N-[4-[(4-acetamidophenyl)sulfonylsulfamoyl]phenyl]acetamide
CID 71349024
4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid
CID 88780104
4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid
CID 108910506
4-(2,2,3-trimethylbutanoylamino)benzenesulfonic acid
CID 54106599
(4-sulfoanilino)azanium chloride
CID 11172143
potassium 4-(carbamothioylamino)benzenesulfonate
CID 119026270
4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid
CID 101396190

Frequently Asked Questions

What is the IUPAC name of 4-(ethanethioylamino)benzenesulfonic acid?
The IUPAC name of 4-(ethanethioylamino)benzenesulfonic acid (CID 22955667) is 4-(ethanethioylamino)benzenesulfonic acid.
What is the SMILES notation for 4-(ethanethioylamino)benzenesulfonic acid?
The canonical SMILES for 4-(ethanethioylamino)benzenesulfonic acid is CC(=S)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(ethanethioylamino)benzenesulfonic acid?
The InChIKey is KOCUAFDMKZGALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S2/c1-6(13)9-7-2-4-8(5-3-7)14(10,11)12/h2-5H,1H3,(H,9,13)(H,10,11,12).
What are the key properties of 4-(ethanethioylamino)benzenesulfonic acid?
4-(ethanethioylamino)benzenesulfonic acid has a molecular weight of 231.30 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethanethioylamino)benzenesulfonic acid is sourced from PubChem (CID 22955667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).