propan-2-yl 2-pyrimidin-2-ylsulfanylacetate

C9H12N2O2S — CID 47095344

IUPACpropan-2-yl 2-pyrimidin-2-ylsulfanylacetate
SMILESCC(C)OC(=O)CSc1ncccn1
InChIInChI=1S/C9H12N2O2S/c1-7(2)13-8(12)6-14-9-10-4-3-5-11-9/h3-5,7H,6H2,1-2H3
InChIKeyJFIZCKIJQJDUIM-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.52
Rot. Bonds4

About propan-2-yl 2-pyrimidin-2-ylsulfanylacetate

propan-2-yl 2-pyrimidin-2-ylsulfanylacetate (PubChem CID 47095344) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is propan-2-yl 2-pyrimidin-2-ylsulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-pyrimidin-2-ylsulfanylacetate
PubChem CID47095344
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Namepropan-2-yl 2-pyrimidin-2-ylsulfanylacetate
SMILESCC(C)OC(=O)CSc1ncccn1
InChIInChI=1S/C9H12N2O2S/c1-7(2)13-8(12)6-14-9-10-4-3-5-11-9/h3-5,7H,6H2,1-2H3
InChIKeyJFIZCKIJQJDUIM-UHFFFAOYSA-N
XLogP1.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]oxypropanoate
CID 58904978
propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17288856
propan-2-yl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate
CID 43301597
3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905046
N-methyl-2-pyrimidin-2-ylsulfanylacetamide
CID 21061194
propan-2-yl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetate
CID 103607414
propan-2-yl 2-(5-cyanopyrazin-2-yl)sulfanylacetate
CID 133484164
propan-2-yl 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetate
CID 62408199
propan-2-yl 2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102630227
propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 39082382
propan-2-yl 2-(4-chlorothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 82316376

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-pyrimidin-2-ylsulfanylacetate?
The IUPAC name of propan-2-yl 2-pyrimidin-2-ylsulfanylacetate (CID 47095344) is propan-2-yl 2-pyrimidin-2-ylsulfanylacetate.
What is the SMILES notation for propan-2-yl 2-pyrimidin-2-ylsulfanylacetate?
The canonical SMILES for propan-2-yl 2-pyrimidin-2-ylsulfanylacetate is CC(C)OC(=O)CSc1ncccn1.
What is the InChIKey of propan-2-yl 2-pyrimidin-2-ylsulfanylacetate?
The InChIKey is JFIZCKIJQJDUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-7(2)13-8(12)6-14-9-10-4-3-5-11-9/h3-5,7H,6H2,1-2H3.
What are the key properties of propan-2-yl 2-pyrimidin-2-ylsulfanylacetate?
propan-2-yl 2-pyrimidin-2-ylsulfanylacetate has a molecular weight of 212.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-pyrimidin-2-ylsulfanylacetate is sourced from PubChem (CID 47095344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).