4-amino-5-cyanopentane-1-sulfonic acid

C6H12N2O3S — CID 23064918

IUPAC4-amino-5-cyanopentane-1-sulfonic acid
SMILESN#CCC(N)CCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O3S/c7-4-3-6(8)2-1-5-12(9,10)11/h6H,1-3,5,8H2,(H,9,10,11)
InChIKeyZAFDGBGKBMTNEE-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.10
Rot. Bonds5

About 4-amino-5-cyanopentane-1-sulfonic acid

4-amino-5-cyanopentane-1-sulfonic acid (PubChem CID 23064918) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 4-amino-5-cyanopentane-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-5-cyanopentane-1-sulfonic acid
PubChem CID23064918
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name4-amino-5-cyanopentane-1-sulfonic acid
SMILESN#CCC(N)CCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O3S/c7-4-3-6(8)2-1-5-12(9,10)11/h6H,1-3,5,8H2,(H,9,10,11)
InChIKeyZAFDGBGKBMTNEE-UHFFFAOYSA-N
XLogP-0.10
TPSA104.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyanopentane-1-sulfonic acid?
The IUPAC name of 4-amino-5-cyanopentane-1-sulfonic acid (CID 23064918) is 4-amino-5-cyanopentane-1-sulfonic acid.
What is the SMILES notation for 4-amino-5-cyanopentane-1-sulfonic acid?
The canonical SMILES for 4-amino-5-cyanopentane-1-sulfonic acid is N#CCC(N)CCCS(=O)(=O)O.
What is the InChIKey of 4-amino-5-cyanopentane-1-sulfonic acid?
The InChIKey is ZAFDGBGKBMTNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c7-4-3-6(8)2-1-5-12(9,10)11/h6H,1-3,5,8H2,(H,9,10,11).
What are the key properties of 4-amino-5-cyanopentane-1-sulfonic acid?
4-amino-5-cyanopentane-1-sulfonic acid has a molecular weight of 192.24 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyanopentane-1-sulfonic acid is sourced from PubChem (CID 23064918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).