3-aminosulfanylpropane-1,1-diol

C3H9NO2S — CID 54070357

IUPAC3-aminosulfanylpropane-1,1-diol
SMILESNSCCC(O)O
InChIInChI=1S/C3H9NO2S/c4-7-2-1-3(5)6/h3,5-6H,1-2,4H2
InChIKeyMFZPOTFXRWDEBY-UHFFFAOYSA-N
MW123.18 g/mol
LogP-0.71
Rot. Bonds3

About 3-aminosulfanylpropane-1,1-diol

3-aminosulfanylpropane-1,1-diol (PubChem CID 54070357) has the molecular formula C3H9NO2S and a molecular weight of 123.18 g/mol. Its IUPAC name is 3-aminosulfanylpropane-1,1-diol.

Molecular Properties

Compound Name3-aminosulfanylpropane-1,1-diol
PubChem CID54070357
Molecular FormulaC3H9NO2S
Molecular Weight123.18 g/mol
Exact Mass123.04
IUPAC Name3-aminosulfanylpropane-1,1-diol
SMILESNSCCC(O)O
InChIInChI=1S/C3H9NO2S/c4-7-2-1-3(5)6/h3,5-6H,1-2,4H2
InChIKeyMFZPOTFXRWDEBY-UHFFFAOYSA-N
XLogP-0.71
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-aminosulfanylpropane-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

Frequently Asked Questions

What is the IUPAC name of 3-aminosulfanylpropane-1,1-diol?
The IUPAC name of 3-aminosulfanylpropane-1,1-diol (CID 54070357) is 3-aminosulfanylpropane-1,1-diol.
What is the SMILES notation for 3-aminosulfanylpropane-1,1-diol?
The canonical SMILES for 3-aminosulfanylpropane-1,1-diol is NSCCC(O)O.
What is the InChIKey of 3-aminosulfanylpropane-1,1-diol?
The InChIKey is MFZPOTFXRWDEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO2S/c4-7-2-1-3(5)6/h3,5-6H,1-2,4H2.
What are the key properties of 3-aminosulfanylpropane-1,1-diol?
3-aminosulfanylpropane-1,1-diol has a molecular weight of 123.18 g/mol, XLogP of -0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminosulfanylpropane-1,1-diol is sourced from PubChem (CID 54070357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).