ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate

C14H17F3O2S — CID 58198734

IUPACethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(Sc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C14H17F3O2S/c1-4-19-13(18)12(9(2)3)20-11-7-5-10(6-8-11)14(15,16)17/h5-9,12H,4H2,1-3H3
InChIKeyYSDCFUYJANDURB-UHFFFAOYSA-N
MW306.35 g/mol
LogP4.39
Rot. Bonds5

About ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate

ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate (PubChem CID 58198734) has the molecular formula C14H17F3O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate
PubChem CID58198734
Molecular FormulaC14H17F3O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Nameethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(Sc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C14H17F3O2S/c1-4-19-13(18)12(9(2)3)20-11-7-5-10(6-8-11)14(15,16)17/h5-9,12H,4H2,1-3H3
InChIKeyYSDCFUYJANDURB-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate?
The IUPAC name of ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate (CID 58198734) is ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate?
The canonical SMILES for ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate is CCOC(=O)C(Sc1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate?
The InChIKey is YSDCFUYJANDURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2S/c1-4-19-13(18)12(9(2)3)20-11-7-5-10(6-8-11)14(15,16)17/h5-9,12H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate?
ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate has a molecular weight of 306.35 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbutanoate is sourced from PubChem (CID 58198734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).