3-amino-4-sulfanylbutane-1-sulfonic acid

C4H11NO3S2 — CID 10013250

IUPAC3-amino-4-sulfanylbutane-1-sulfonic acid
SMILESNC(CS)CCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)
InChIKeyGHOHRLXVWJYYKJ-UHFFFAOYSA-N
MW185.27 g/mol
LogP-0.48
Rot. Bonds4

About 3-amino-4-sulfanylbutane-1-sulfonic acid

3-amino-4-sulfanylbutane-1-sulfonic acid (PubChem CID 10013250) has the molecular formula C4H11NO3S2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-amino-4-sulfanylbutane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-sulfanylbutane-1-sulfonic acid
PubChem CID10013250
Molecular FormulaC4H11NO3S2
Molecular Weight185.27 g/mol
Exact Mass185.02
IUPAC Name3-amino-4-sulfanylbutane-1-sulfonic acid
SMILESNC(CS)CCS(=O)(=O)O
InChIInChI=1S/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8)
InChIKeyGHOHRLXVWJYYKJ-UHFFFAOYSA-N
XLogP-0.48
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-sulfanylbutane-1-sulfonic acid?
The IUPAC name of 3-amino-4-sulfanylbutane-1-sulfonic acid (CID 10013250) is 3-amino-4-sulfanylbutane-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-sulfanylbutane-1-sulfonic acid?
The canonical SMILES for 3-amino-4-sulfanylbutane-1-sulfonic acid is NC(CS)CCS(=O)(=O)O.
What is the InChIKey of 3-amino-4-sulfanylbutane-1-sulfonic acid?
The InChIKey is GHOHRLXVWJYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S2/c5-4(3-9)1-2-10(6,7)8/h4,9H,1-3,5H2,(H,6,7,8).
What are the key properties of 3-amino-4-sulfanylbutane-1-sulfonic acid?
3-amino-4-sulfanylbutane-1-sulfonic acid has a molecular weight of 185.27 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-sulfanylbutane-1-sulfonic acid is sourced from PubChem (CID 10013250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).