2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride

C8H9ClN2OS — CID 151547713

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride
SMILESCc1cc(C)nc(SCC(=O)Cl)n1
InChIInChI=1S/C8H9ClN2OS/c1-5-3-6(2)11-8(10-5)13-4-7(9)12/h3H,4H2,1-2H3
InChIKeyPZUPFHXGVDEIDU-UHFFFAOYSA-N
MW216.69 g/mol
LogP1.95
Rot. Bonds3

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride

2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride (PubChem CID 151547713) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride
PubChem CID151547713
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride
SMILESCc1cc(C)nc(SCC(=O)Cl)n1
InChIInChI=1S/C8H9ClN2OS/c1-5-3-6(2)11-8(10-5)13-4-7(9)12/h3H,4H2,1-2H3
InChIKeyPZUPFHXGVDEIDU-UHFFFAOYSA-N
XLogP1.95
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 4670655
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-dimethylpyrimidine
CID 802777
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 55021453
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 47095842
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 46554866
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methylphenyl)ethanone
CID 55058139
2-[(Z)-3-chlorobut-2-enyl]sulfanyl-4,6-dimethylpyrimidine
CID 125483482
2-[butan-2-yl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]acetic acid
CID 119955305
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
CID 119200702
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride (CID 151547713) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride is Cc1cc(C)nc(SCC(=O)Cl)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride?
The InChIKey is PZUPFHXGVDEIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c1-5-3-6(2)11-8(10-5)13-4-7(9)12/h3H,4H2,1-2H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride?
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride has a molecular weight of 216.69 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride is sourced from PubChem (CID 151547713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).