4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol

C10H16N2OS — CID 12758432

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol
SMILESCc1cc(C)nc(SCCCCO)n1
InChIInChI=1S/C10H16N2OS/c1-8-7-9(2)12-10(11-8)14-6-4-3-5-13/h7,13H,3-6H2,1-2H3
InChIKeyHBIJZHKTZBQUEO-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.96
Rot. Bonds5

About 4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol

4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol (PubChem CID 12758432) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol
PubChem CID12758432
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol
SMILESCc1cc(C)nc(SCCCCO)n1
InChIInChI=1S/C10H16N2OS/c1-8-7-9(2)12-10(11-8)14-6-4-3-5-13/h7,13H,3-6H2,1-2H3
InChIKeyHBIJZHKTZBQUEO-UHFFFAOYSA-N
XLogP1.96
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol (CID 12758432) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol is Cc1cc(C)nc(SCCCCO)n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol?
The InChIKey is HBIJZHKTZBQUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-8-7-9(2)12-10(11-8)14-6-4-3-5-13/h7,13H,3-6H2,1-2H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol?
4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol has a molecular weight of 212.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-ol is sourced from PubChem (CID 12758432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).