methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate

C14H13F3N2O2S — CID 99806574

IUPACmethyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1nccn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2O2S/c1-9(12(20)21-2)22-13-18-7-8-19(13)11-5-3-10(4-6-11)14(15,16)17/h3-9H,1-2H3/t9-/m0/s1
InChIKeyVUOKVMFXCNZHGO-VIFPVBQESA-N
MW330.33 g/mol
LogP3.54
Rot. Bonds4

About methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate

methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate (PubChem CID 99806574) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate
PubChem CID99806574
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Namemethyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1nccn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2O2S/c1-9(12(20)21-2)22-13-18-7-8-19(13)11-5-3-10(4-6-11)14(15,16)17/h3-9H,1-2H3/t9-/m0/s1
InChIKeyVUOKVMFXCNZHGO-VIFPVBQESA-N
XLogP3.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate (CID 99806574) is methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate is COC(=O)[C@H](C)Sc1nccn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate?
The InChIKey is VUOKVMFXCNZHGO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-9(12(20)21-2)22-13-18-7-8-19(13)11-5-3-10(4-6-11)14(15,16)17/h3-9H,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate?
methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate has a molecular weight of 330.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate is sourced from PubChem (CID 99806574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).