2-(methylsulfamoyl)-3-sulfanylpropanoic acid

C4H9NO4S2 — CID 88840166

IUPAC2-(methylsulfamoyl)-3-sulfanylpropanoic acid
SMILESCNS(=O)(=O)C(CS)C(=O)O
InChIInChI=1S/C4H9NO4S2/c1-5-11(8,9)3(2-10)4(6)7/h3,5,10H,2H2,1H3,(H,6,7)
InChIKeyWAYBGPICLDSGEQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP-1.08
Rot. Bonds4

About 2-(methylsulfamoyl)-3-sulfanylpropanoic acid

2-(methylsulfamoyl)-3-sulfanylpropanoic acid (PubChem CID 88840166) has the molecular formula C4H9NO4S2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(methylsulfamoyl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(methylsulfamoyl)-3-sulfanylpropanoic acid
PubChem CID88840166
Molecular FormulaC4H9NO4S2
Molecular Weight199.25 g/mol
Exact Mass199.00
IUPAC Name2-(methylsulfamoyl)-3-sulfanylpropanoic acid
SMILESCNS(=O)(=O)C(CS)C(=O)O
InChIInChI=1S/C4H9NO4S2/c1-5-11(8,9)3(2-10)4(6)7/h3,5,10H,2H2,1H3,(H,6,7)
InChIKeyWAYBGPICLDSGEQ-UHFFFAOYSA-N
XLogP-1.08
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid
CID 57213344
2-chlorosulfonylbutanoic acid
CID 21454133
2-methylsulfonylbutanoic acid
CID 18360997
2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid
CID 88689407
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404
2-sulfamoylbutanoic acid
CID 21241990
(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid
CID 104977832
2-(methylsulfamoylamino)pent-4-ynoic acid
CID 114806925
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
methyl 2-(methylsulfamoyl)propanoate
CID 61458435
ethyl 2-fluoro-2-(methylsulfamoyl)acetate
CID 118531128
2-[ethyl(methylamino)amino]-3-sulfanylpropanoic acid
CID 87746607

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfamoyl)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(methylsulfamoyl)-3-sulfanylpropanoic acid (CID 88840166) is 2-(methylsulfamoyl)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(methylsulfamoyl)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(methylsulfamoyl)-3-sulfanylpropanoic acid is CNS(=O)(=O)C(CS)C(=O)O.
What is the InChIKey of 2-(methylsulfamoyl)-3-sulfanylpropanoic acid?
The InChIKey is WAYBGPICLDSGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S2/c1-5-11(8,9)3(2-10)4(6)7/h3,5,10H,2H2,1H3,(H,6,7).
What are the key properties of 2-(methylsulfamoyl)-3-sulfanylpropanoic acid?
2-(methylsulfamoyl)-3-sulfanylpropanoic acid has a molecular weight of 199.25 g/mol, XLogP of -1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfamoyl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 88840166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).