3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid

C8H13NO4S2 — CID 106426890

IUPAC3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid
SMILESC#CCSCCNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H13NO4S2/c1-2-5-14-6-4-9-15(12,13)7-3-8(10)11/h1,9H,3-7H2,(H,10,11)
InChIKeyCBZQOCUGSMVYLV-UHFFFAOYSA-N
MW251.33 g/mol
LogP-0.25
Rot. Bonds8

About 3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid

3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid (PubChem CID 106426890) has the molecular formula C8H13NO4S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid.

Molecular Properties

Compound Name3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid
PubChem CID106426890
Molecular FormulaC8H13NO4S2
Molecular Weight251.33 g/mol
Exact Mass251.03
IUPAC Name3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid
SMILESC#CCSCCNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H13NO4S2/c1-2-5-14-6-4-9-15(12,13)7-3-8(10)11/h1,9H,3-7H2,(H,10,11)
InChIKeyCBZQOCUGSMVYLV-UHFFFAOYSA-N
XLogP-0.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid
CID 106426950
3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428536
1-cyano-N-(2-prop-2-ynylsulfanylethyl)methanesulfonamide
CID 103850456
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
3-[2-(propylamino)ethylsulfamoyl]propanoic acid
CID 62664050
2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide
CID 106425681
3-[(4-amino-4-oxobutyl)sulfamoyl]propanoic acid
CID 60864275
3-(pent-3-ynylsulfamoyl)propanoic acid
CID 116642734
3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid
CID 106429922
1-piperidin-4-yl-N-(2-prop-2-ynylsulfanylethyl)methanesulfonamide
CID 106430217
3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426972
3-(2-piperidin-1-ylethylsulfamoyl)propanoic acid
CID 58659564

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid?
The IUPAC name of 3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid (CID 106426890) is 3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid.
What is the SMILES notation for 3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid?
The canonical SMILES for 3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid is C#CCSCCNS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid?
The InChIKey is CBZQOCUGSMVYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S2/c1-2-5-14-6-4-9-15(12,13)7-3-8(10)11/h1,9H,3-7H2,(H,10,11).
What are the key properties of 3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid?
3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of -0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid is sourced from PubChem (CID 106426890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).