2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

C8H9ClN2OS — CID 106482412

IUPAC2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESS=c1nc(CCl)[nH]c2c1COCC2
InChIInChI=1S/C8H9ClN2OS/c9-3-7-10-6-1-2-12-4-5(6)8(13)11-7/h1-4H2,(H,10,11,13)
InChIKeyYFZDFOBQXUVFBP-UHFFFAOYSA-N
MW216.69 g/mol
LogP1.95
Rot. Bonds1

About 2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 106482412) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID106482412
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESS=c1nc(CCl)[nH]c2c1COCC2
InChIInChI=1S/C8H9ClN2OS/c9-3-7-10-6-1-2-12-4-5(6)8(13)11-7/h1-4H2,(H,10,11,13)
InChIKeyYFZDFOBQXUVFBP-UHFFFAOYSA-N
XLogP1.95
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482574
2-[2-(dimethylamino)ethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482498
2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482667
2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482616
2-(4-methylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482378
2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482383
2-(2-methyloxolan-2-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482583
2-(4-propan-2-ylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482517
2-(2-methylpyrimidin-4-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482470
2-(3-methyl-4-pyridinyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482469
2-(4-fluoro-2-methylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482539
2-(oxan-2-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477343

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (CID 106482412) is 2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is S=c1nc(CCl)[nH]c2c1COCC2.
What is the InChIKey of 2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is YFZDFOBQXUVFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c9-3-7-10-6-1-2-12-4-5(6)8(13)11-7/h1-4H2,(H,10,11,13).
What are the key properties of 2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 216.69 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).