(3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol

C5H13NO2S — CID 88932011

IUPAC(3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol
SMILESCC(C)(S)[C@@H](N)COO
InChIInChI=1S/C5H13NO2S/c1-5(2,9)4(6)3-8-7/h4,7,9H,3,6H2,1-2H3/t4-/m0/s1
InChIKeyXSRATAXUDDJAFZ-BYPYZUCNSA-N
MW151.23 g/mol
LogP0.51
Rot. Bonds3

About (3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol

(3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol (PubChem CID 88932011) has the molecular formula C5H13NO2S and a molecular weight of 151.23 g/mol. Its IUPAC name is (3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol.

Molecular Properties

Compound Name(3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol
PubChem CID88932011
Molecular FormulaC5H13NO2S
Molecular Weight151.23 g/mol
Exact Mass151.07
IUPAC Name(3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol
SMILESCC(C)(S)[C@@H](N)COO
InChIInChI=1S/C5H13NO2S/c1-5(2,9)4(6)3-8-7/h4,7,9H,3,6H2,1-2H3/t4-/m0/s1
InChIKeyXSRATAXUDDJAFZ-BYPYZUCNSA-N
XLogP0.51
TPSA55.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-methyl-3-sulfanylbutan-1-ol
CID 55285045
(1R)-1-amino-2-methyl-2-sulfanylpropan-1-ol
CID 89174988
1-amino-2-hydroperoxyethanol
CID 173374285
3-amino-3-methyl-1-(2-sulfanylpropan-2-yloxy)butan-2-ol
CID 155577421
(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-amine
CID 28998269
1-hydroperoxy-2-methylpropan-2-amine
CID 59000383
3-aminobutane-2,2-dithiol
CID 145385603
tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
CID 173050737
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812
1,3-dimethoxy-3-methylbutan-2-amine
CID 79569539
1-hydroxyethyl 2-amino-3-methyl-3-sulfanylbutanoate
CID 122661691
[2-amino-2-(tert-butylamino)ethyl] 2-methylprop-2-enoate
CID 141211213

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol?
The IUPAC name of (3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol (CID 88932011) is (3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol.
What is the SMILES notation for (3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol?
The canonical SMILES for (3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol is CC(C)(S)[C@@H](N)COO.
What is the InChIKey of (3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol?
The InChIKey is XSRATAXUDDJAFZ-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H13NO2S/c1-5(2,9)4(6)3-8-7/h4,7,9H,3,6H2,1-2H3/t4-/m0/s1.
What are the key properties of (3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol?
(3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol has a molecular weight of 151.23 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-hydroperoxy-2-methylbutane-2-thiol is sourced from PubChem (CID 88932011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).