methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate

C14H11F3N2O2S — CID 2809296

IUPACmethyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H11F3N2O2S/c1-21-12(20)10-5-3-2-4-9(10)8-22-13-18-7-6-11(19-13)14(15,16)17/h2-7H,8H2,1H3
InChIKeySQWSKYQBBTVLAB-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.57
Rot. Bonds4

About methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate

methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 2809296) has the molecular formula C14H11F3N2O2S and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID2809296
Molecular FormulaC14H11F3N2O2S
Molecular Weight328.32 g/mol
Exact Mass328.05
IUPAC Namemethyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H11F3N2O2S/c1-21-12(20)10-5-3-2-4-9(10)8-22-13-18-7-6-11(19-13)14(15,16)17/h2-7H,8H2,1H3
InChIKeySQWSKYQBBTVLAB-UHFFFAOYSA-N
XLogP3.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-propan-2-yl-2-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzamide
CID 36991749
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158479
N-benzyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158484
methyl 2-[[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]morpholin-4-yl]methyl]benzoate
CID 74227636
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 60593655
N-(3-methylbutan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46518668
6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline
CID 47025957
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 134026450
2-(pyrimidin-2-ylsulfanylmethyl)benzohydrazide
CID 63582300
ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18229979
6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]phenanthridine
CID 18226481

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 2809296) is methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccccc1CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is SQWSKYQBBTVLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2S/c1-21-12(20)10-5-3-2-4-9(10)8-22-13-18-7-6-11(19-13)14(15,16)17/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 328.32 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2809296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).