5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde

C9H11NO3S — CID 170819648

IUPAC5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde
SMILESO=Cc1ccc(C(O)C(O)CS)cn1
InChIInChI=1S/C9H11NO3S/c11-4-7-2-1-6(3-10-7)9(13)8(12)5-14/h1-4,8-9,12-14H,5H2
InChIKeyIRPJWBISKMVOOC-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.22
Rot. Bonds4

About 5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde

5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde (PubChem CID 170819648) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde
PubChem CID170819648
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde
SMILESO=Cc1ccc(C(O)C(O)CS)cn1
InChIInChI=1S/C9H11NO3S/c11-4-7-2-1-6(3-10-7)9(13)8(12)5-14/h1-4,8-9,12-14H,5H2
InChIKeyIRPJWBISKMVOOC-UHFFFAOYSA-N
XLogP0.22
TPSA70.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde 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

4-(6-formyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900738
1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819362
1-(6-amino-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819326
1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol
CID 170819564
1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820927
5-(1-amino-2,2,2-trifluoroethyl)pyridine-2-carbaldehyde
CID 123742763
7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one
CID 170820639
1-[6-(hydroxymethyl)-3-pyridinyl]-4-sulfanylbutane-1,2-diol
CID 171873865
1-(4-phenylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820677
1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820129
3-amino-1-(6-chloro-3-pyridinyl)propane-1,2-diol
CID 170827531
1-(6-methyl-3-pyridinyl)propane-1,2,3-triol
CID 170817362

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde?
The IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde (CID 170819648) is 5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde.
What is the SMILES notation for 5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde?
The canonical SMILES for 5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde is O=Cc1ccc(C(O)C(O)CS)cn1.
What is the InChIKey of 5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde?
The InChIKey is IRPJWBISKMVOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c11-4-7-2-1-6(3-10-7)9(13)8(12)5-14/h1-4,8-9,12-14H,5H2.
What are the key properties of 5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde?
5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde has a molecular weight of 213.26 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 170819648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).