tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate

C10H12ClFN2O2S — CID 116687242

IUPACtert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1nc(Cl)ncc1F
InChIInChI=1S/C10H12ClFN2O2S/c1-10(2,3)16-7(15)5-17-8-6(12)4-13-9(11)14-8/h4H,5H2,1-3H3
InChIKeyLPNJCIQLEYYNJC-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate

tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate (PubChem CID 116687242) has the molecular formula C10H12ClFN2O2S and a molecular weight of 278.74 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
PubChem CID116687242
Molecular FormulaC10H12ClFN2O2S
Molecular Weight278.74 g/mol
Exact Mass278.03
IUPAC Nametert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1nc(Cl)ncc1F
InChIInChI=1S/C10H12ClFN2O2S/c1-10(2,3)16-7(15)5-17-8-6(12)4-13-9(11)14-8/h4H,5H2,1-3H3
InChIKeyLPNJCIQLEYYNJC-UHFFFAOYSA-N
XLogP2.70
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688351
tert-butyl 2-[[3,5-dichloro-6-(methylamino)-2-pyridinyl]sulfanyl]acetate
CID 102761604
tert-butyl piperidine-1-carboxylate;2-chloro-5-fluoropyrimidin-4-amine
CID 153398411
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid
CID 114214994
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 116686660
tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate
CID 139632188
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate
CID 168824078
tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate
CID 116686720
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075704
tert-butyl 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 47095527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate (CID 116687242) is tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate is CC(C)(C)OC(=O)CSc1nc(Cl)ncc1F.
What is the InChIKey of tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate?
The InChIKey is LPNJCIQLEYYNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O2S/c1-10(2,3)16-7(15)5-17-8-6(12)4-13-9(11)14-8/h4H,5H2,1-3H3.
What are the key properties of tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate?
tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate has a molecular weight of 278.74 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 116687242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).