2-amino-1-sulfanylpropane-1,1-diol

C3H9NO2S — CID 22614078

IUPAC2-amino-1-sulfanylpropane-1,1-diol
SMILESCC(N)C(O)(O)S
InChIInChI=1S/C3H9NO2S/c1-2(4)3(5,6)7/h2,5-7H,4H2,1H3
InChIKeyGMLQUIXFMDUDJF-UHFFFAOYSA-N
MW123.18 g/mol
LogP-1.10
Rot. Bonds1

About 2-amino-1-sulfanylpropane-1,1-diol

2-amino-1-sulfanylpropane-1,1-diol (PubChem CID 22614078) has the molecular formula C3H9NO2S and a molecular weight of 123.18 g/mol. Its IUPAC name is 2-amino-1-sulfanylpropane-1,1-diol.

Molecular Properties

Compound Name2-amino-1-sulfanylpropane-1,1-diol
PubChem CID22614078
Molecular FormulaC3H9NO2S
Molecular Weight123.18 g/mol
Exact Mass123.04
IUPAC Name2-amino-1-sulfanylpropane-1,1-diol
SMILESCC(N)C(O)(O)S
InChIInChI=1S/C3H9NO2S/c1-2(4)3(5,6)7/h2,5-7H,4H2,1H3
InChIKeyGMLQUIXFMDUDJF-UHFFFAOYSA-N
XLogP-1.10
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-1-sulfanylpropane-1,1-diol 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

3-aminobutane-2,2-dithiol
CID 145385603
2-amino-4-methyl-3-propan-2-ylpentan-3-ol
CID 18373819
(2S,3S)-3-amino-1,1,1-trifluoro-2-methylbutan-2-ol;hydrochloride
CID 87235150
2-methylpropane;(2R)-1,1,1-trifluoropropan-2-amine
CID 159945347
(2S)-3-fluoro-3-methylbutan-2-amine
CID 83814959
(2R)-2-amino-1,1-dimethoxypropan-1-ol
CID 54496613
4-methyl-3-propan-2-ylpentane-2,3-diamine
CID 23346809
(1R)-1-amino-2-methyl-2-sulfanylpropan-1-ol
CID 89174988
1-amino-1-sulfanylethanol
CID 87381402
2-sulfanylpropane-1,1,1-triol
CID 140982540
1-bromo-1,1-difluoropropan-2-amine;hydrochloride
CID 87594720
5-amino-2,4,4-trimethylhexan-2-ol
CID 123389058

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-sulfanylpropane-1,1-diol?
The IUPAC name of 2-amino-1-sulfanylpropane-1,1-diol (CID 22614078) is 2-amino-1-sulfanylpropane-1,1-diol.
What is the SMILES notation for 2-amino-1-sulfanylpropane-1,1-diol?
The canonical SMILES for 2-amino-1-sulfanylpropane-1,1-diol is CC(N)C(O)(O)S.
What is the InChIKey of 2-amino-1-sulfanylpropane-1,1-diol?
The InChIKey is GMLQUIXFMDUDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO2S/c1-2(4)3(5,6)7/h2,5-7H,4H2,1H3.
What are the key properties of 2-amino-1-sulfanylpropane-1,1-diol?
2-amino-1-sulfanylpropane-1,1-diol has a molecular weight of 123.18 g/mol, XLogP of -1.10, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-sulfanylpropane-1,1-diol is sourced from PubChem (CID 22614078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).