(3S)-3-amino-4-sulfanylbutane-1-sulfonic acid

C4H11NO3S2 — CID 10058237

IUPAC(3S)-3-amino-4-sulfanylbutane-1-sulfonic acid
SMILESN[C@H](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)/t4-/m0/s1
InChIKeyGHOHRLXVWJYYKJ-BYPYZUCNSA-N
MW185.27 g/mol
LogP-0.48
Rot. Bonds4

About (3S)-3-amino-4-sulfanylbutane-1-sulfonic acid

(3S)-3-amino-4-sulfanylbutane-1-sulfonic acid (PubChem CID 10058237) has the molecular formula C4H11NO3S2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (3S)-3-amino-4-sulfanylbutane-1-sulfonic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-sulfanylbutane-1-sulfonic acid
PubChem CID10058237
Molecular FormulaC4H11NO3S2
Molecular Weight185.27 g/mol
Exact Mass185.02
IUPAC Name(3S)-3-amino-4-sulfanylbutane-1-sulfonic acid
SMILESN[C@H](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)/t4-/m0/s1
InChIKeyGHOHRLXVWJYYKJ-BYPYZUCNSA-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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Related Compounds

Tramiprosate
CID 1646
Firibastat
CID 24851355
sodium (3S)-3-amino-4-sulfanylbutane-1-sulfonate
CID 44331732
2-Amino-1-propanesulfonic acid
CID 110955
sodium (4S)-4-amino-5-sulfanylpentane-1-sulfonate
CID 44331710
4-Aminobutanesulfonic acid
CID 3014806
L-Homocysteine sulfonic acid
CID 21252279
2-Amino-1-butanesulfonic acid
CID 222929
3-Amino-4-sulfanylbutane-1-sulfonamide
CID 10607562
(3R)-3-amino-4-sulfanylbutane-1-sulfonamide
CID 44365833
Homothiotaurine
CID 191044
Firibastat, (+/-)-
CID 9951180

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-sulfanylbutane-1-sulfonic acid?
The IUPAC name of (3S)-3-amino-4-sulfanylbutane-1-sulfonic acid (CID 10058237) is (3S)-3-amino-4-sulfanylbutane-1-sulfonic acid.
What is the SMILES notation for (3S)-3-amino-4-sulfanylbutane-1-sulfonic acid?
The canonical SMILES for (3S)-3-amino-4-sulfanylbutane-1-sulfonic acid is N[C@H](CS)CCS(=O)(=O)O.
What is the InChIKey of (3S)-3-amino-4-sulfanylbutane-1-sulfonic acid?
The InChIKey is GHOHRLXVWJYYKJ-BYPYZUCNSA-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)/t4-/m0/s1.
What are the key properties of (3S)-3-amino-4-sulfanylbutane-1-sulfonic acid?
(3S)-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 (3S)-3-amino-4-sulfanylbutane-1-sulfonic acid is sourced from PubChem (CID 10058237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).