2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate

C10H9F5N2O2S — CID 142164714

IUPAC2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate
SMILESCc1ccnc(SCC(=O)OCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C10H9F5N2O2S/c1-6-2-3-16-8(17-6)20-4-7(18)19-5-9(11,12)10(13,14)15/h2-3H,4-5H2,1H3
InChIKeyWHPIRAAUDJVMSB-UHFFFAOYSA-N
MW316.25 g/mol
LogP2.62
Rot. Bonds5

About 2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate

2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate (PubChem CID 142164714) has the molecular formula C10H9F5N2O2S and a molecular weight of 316.25 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate
PubChem CID142164714
Molecular FormulaC10H9F5N2O2S
Molecular Weight316.25 g/mol
Exact Mass316.03
IUPAC Name2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate
SMILESCc1ccnc(SCC(=O)OCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C10H9F5N2O2S/c1-6-2-3-16-8(17-6)20-4-7(18)19-5-9(11,12)10(13,14)15/h2-3H,4-5H2,1H3
InChIKeyWHPIRAAUDJVMSB-UHFFFAOYSA-N
XLogP2.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((4-Methylpyrimidin-2-yl)thio)acetic acid
CID 98782
2-((4-Methylpyrimidin-2-yl)thio)acetamide
CID 863173
Ethyl (2-pyrimidinylthio)acetate
CID 6465581
Pyrimidine, 4-methyl-2-((3,4,4-trifluoro-3-butenyl)thio)-
CID 78585
Methyl 2-((4-methylpyrimidin-2-yl)thio)acetate
CID 963557
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] acetate
CID 46905025
N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158504
3-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
CID 60716746
N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]acetamide
CID 172435050
4-((4-Methyl-2-pyrimidinyl)thio)-3-oxo-butanoic acid ethyl ester
CID 44122682
2-(Dimethylcarbamoylmethylthio)-4-methylpyrimidine
CID 839265
2-(4-Methyl-pyrimidin-2-ylsulfanyl)-propionic acid
CID 6484239

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate (CID 142164714) is 2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate is Cc1ccnc(SCC(=O)OCC(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is WHPIRAAUDJVMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F5N2O2S/c1-6-2-3-16-8(17-6)20-4-7(18)19-5-9(11,12)10(13,14)15/h2-3H,4-5H2,1H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 316.25 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 142164714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).