3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol

C9H14N2O3S — CID 115355266

IUPAC3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol
SMILESCOc1cc(OC)nc(SCCCO)n1
InChIInChI=1S/C9H14N2O3S/c1-13-7-6-8(14-2)11-9(10-7)15-5-3-4-12/h6,12H,3-5H2,1-2H3
InChIKeyZFKZITBMBNVLPS-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.97
Rot. Bonds6

About 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol

3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol (PubChem CID 115355266) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol
PubChem CID115355266
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol
SMILESCOc1cc(OC)nc(SCCCO)n1
InChIInChI=1S/C9H14N2O3S/c1-13-7-6-8(14-2)11-9(10-7)15-5-3-4-12/h6,12H,3-5H2,1-2H3
InChIKeyZFKZITBMBNVLPS-UHFFFAOYSA-N
XLogP0.97
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol 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-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol?
The IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol (CID 115355266) is 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol is COc1cc(OC)nc(SCCCO)n1.
What is the InChIKey of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol?
The InChIKey is ZFKZITBMBNVLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-13-7-6-8(14-2)11-9(10-7)15-5-3-4-12/h6,12H,3-5H2,1-2H3.
What are the key properties of 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol?
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol has a molecular weight of 230.29 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropan-1-ol is sourced from PubChem (CID 115355266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).