(1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium

C9H12NO2S+ — CID 174358146

IUPAC(1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium
SMILESCC(C)C(O)([S+]=O)c1ccncc1
InChIInChI=1S/C9H12NO2S/c1-7(2)9(11,13-12)8-3-5-10-6-4-8/h3-7,11H,1-2H3/q+1
InChIKeyKGGWQTJOUNOPOA-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.31
Rot. Bonds3

About (1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium

(1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium (PubChem CID 174358146) has the molecular formula C9H12NO2S+ and a molecular weight of 198.27 g/mol. Its IUPAC name is (1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium.

Molecular Properties

Compound Name(1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium
PubChem CID174358146
Molecular FormulaC9H12NO2S+
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name(1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium
SMILESCC(C)C(O)([S+]=O)c1ccncc1
InChIInChI=1S/C9H12NO2S/c1-7(2)9(11,13-12)8-3-5-10-6-4-8/h3-7,11H,1-2H3/q+1
InChIKeyKGGWQTJOUNOPOA-UHFFFAOYSA-N
XLogP1.31
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium 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

2,5-dimethyl-3-pyridin-4-ylhexan-3-ol
CID 58459872
3-hydroxy-2-methyl-3-pyridin-4-ylbutanoic acid
CID 62397995
4-(1,1-dimethoxy-2-methylpropyl)pyridine
CID 10888830
4-tert-butylpyridine;formic acid
CID 174881162
tetrakis(4-tert-butylpyridine);bis(molybdenum(2+));tetrachloride
CID 139134561
4-(2,3-dimethylbutan-2-yl)pyridine;methanethioamide
CID 142225906
4-(2-pyridin-4-ylpropan-2-yl)pyridine
CID 20584229
2-propan-2-yloxy-2-pyridin-4-ylpropanoic acid
CID 82238702
acetic acid;4-(trifluoromethyl)pyridine;hydrobromide
CID 174739301
1,3-bis(2-pyridin-4-ylpropan-2-yl)urea
CID 4120557
(1R)-1-cyclopropyl-1-pyridin-4-ylethanol
CID 124746902
1-(4-aminophenyl)-1-pyridin-4-ylethanol
CID 171824438

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium?
The IUPAC name of (1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium (CID 174358146) is (1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium.
What is the SMILES notation for (1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium?
The canonical SMILES for (1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium is CC(C)C(O)([S+]=O)c1ccncc1.
What is the InChIKey of (1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium?
The InChIKey is KGGWQTJOUNOPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO2S/c1-7(2)9(11,13-12)8-3-5-10-6-4-8/h3-7,11H,1-2H3/q+1.
What are the key properties of (1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium?
(1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium has a molecular weight of 198.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methyl-1-pyridin-4-ylpropyl)-oxosulfanium is sourced from PubChem (CID 174358146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).