(4S)-4-amino-5-sulfanylpentane-1-sulfonic acid

C5H13NO3S2 — CID 10420307

IUPAC(4S)-4-amino-5-sulfanylpentane-1-sulfonic acid
SMILESN[C@H](CS)CCCS(=O)(=O)O
InChIInChI=1S/C5H13NO3S2/c6-5(4-10)2-1-3-11(7,8)9/h5,10H,1-4,6H2,(H,7,8,9)/t5-/m0/s1
InChIKeyRGGSFTSJDHIMBS-YFKPBYRVSA-N
MW199.30 g/mol
LogP-0.09
Rot. Bonds5

About (4S)-4-amino-5-sulfanylpentane-1-sulfonic acid

(4S)-4-amino-5-sulfanylpentane-1-sulfonic acid (PubChem CID 10420307) has the molecular formula C5H13NO3S2 and a molecular weight of 199.30 g/mol. Its IUPAC name is (4S)-4-amino-5-sulfanylpentane-1-sulfonic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-sulfanylpentane-1-sulfonic acid
PubChem CID10420307
Molecular FormulaC5H13NO3S2
Molecular Weight199.30 g/mol
Exact Mass199.03
IUPAC Name(4S)-4-amino-5-sulfanylpentane-1-sulfonic acid
SMILESN[C@H](CS)CCCS(=O)(=O)O
InChIInChI=1S/C5H13NO3S2/c6-5(4-10)2-1-3-11(7,8)9/h5,10H,1-4,6H2,(H,7,8,9)/t5-/m0/s1
InChIKeyRGGSFTSJDHIMBS-YFKPBYRVSA-N
XLogP-0.09
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 5-0.09
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 (4S)-4-amino-5-sulfanylpentane-1-sulfonic acid?
The IUPAC name of (4S)-4-amino-5-sulfanylpentane-1-sulfonic acid (CID 10420307) is (4S)-4-amino-5-sulfanylpentane-1-sulfonic acid.
What is the SMILES notation for (4S)-4-amino-5-sulfanylpentane-1-sulfonic acid?
The canonical SMILES for (4S)-4-amino-5-sulfanylpentane-1-sulfonic acid is N[C@H](CS)CCCS(=O)(=O)O.
What is the InChIKey of (4S)-4-amino-5-sulfanylpentane-1-sulfonic acid?
The InChIKey is RGGSFTSJDHIMBS-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H13NO3S2/c6-5(4-10)2-1-3-11(7,8)9/h5,10H,1-4,6H2,(H,7,8,9)/t5-/m0/s1.
What are the key properties of (4S)-4-amino-5-sulfanylpentane-1-sulfonic acid?
(4S)-4-amino-5-sulfanylpentane-1-sulfonic acid has a molecular weight of 199.30 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-sulfanylpentane-1-sulfonic acid is sourced from PubChem (CID 10420307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).