4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid

C9H15NO4S2 — CID 106426950

IUPAC4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid
SMILESC#CCSCCNS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H15NO4S2/c1-2-6-15-7-5-10-16(13,14)8-3-4-9(11)12/h1,10H,3-8H2,(H,11,12)
InChIKeyNLGZUSIPXQIZIG-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.14
Rot. Bonds9

About 4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid

4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid (PubChem CID 106426950) has the molecular formula C9H15NO4S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid.

Molecular Properties

Compound Name4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid
PubChem CID106426950
Molecular FormulaC9H15NO4S2
Molecular Weight265.36 g/mol
Exact Mass265.04
IUPAC Name4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid
SMILESC#CCSCCNS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H15NO4S2/c1-2-6-15-7-5-10-16(13,14)8-3-4-9(11)12/h1,10H,3-8H2,(H,11,12)
InChIKeyNLGZUSIPXQIZIG-UHFFFAOYSA-N
XLogP0.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.14
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

3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid
CID 106426890
3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428536
4-(3-methylsulfanylpropylsulfamoyl)butanoic acid
CID 63965509
1-cyano-N-(2-prop-2-ynylsulfanylethyl)methanesulfonamide
CID 103850456
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
5-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430987
(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
CID 106431171
4-(3-hydroxybutylsulfamoyl)butanoic acid
CID 64928300
4-(3-methoxypropylsulfamoyl)butanoic acid
CID 28513471
4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid
CID 115306585
2-(4-aminophenoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanesulfonamide
CID 106425681
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid
CID 114518052

Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid?
The IUPAC name of 4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid (CID 106426950) is 4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid.
What is the SMILES notation for 4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid?
The canonical SMILES for 4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid is C#CCSCCNS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid?
The InChIKey is NLGZUSIPXQIZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S2/c1-2-6-15-7-5-10-16(13,14)8-3-4-9(11)12/h1,10H,3-8H2,(H,11,12).
What are the key properties of 4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid?
4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid has a molecular weight of 265.36 g/mol, XLogP of 0.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid is sourced from PubChem (CID 106426950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).