methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate

C11H11F3O2S — CID 163359750

IUPACmethyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c1-16-10(15)6-7-17-9-4-2-8(3-5-9)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyFSFAZXUUMBLFJZ-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.36
Rot. Bonds4

About methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate

methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate (PubChem CID 163359750) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
PubChem CID163359750
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Namemethyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S/c1-16-10(15)6-7-17-9-4-2-8(3-5-9)11(12,13)14/h2-5H,6-7H2,1H3
InChIKeyFSFAZXUUMBLFJZ-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Methylphenyl)sulfanyl]acetic acid
CID 59545
2-{[4-(Propan-2-yl)phenyl]sulfanyl}acetic acid
CID 16725058
2-((2-Methylphenyl)sulfanyl)acetic acid
CID 824427
2-[[3-(Trifluoromethyl)phenyl]thio]acetic acid
CID 2801046
3-((4-Methylphenyl)thio)propionic acid
CID 83694
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
(m-Tolylthio)-acetic acid
CID 77613
Methyl 3-(benzylthio)propionate
CID 220052
4-[(4-Methylphenyl)sulfanyl]butanoic acid
CID 276889
Methyl (benzylthio)acetate
CID 562502
4-[(Trifluoroacetyl)thio]toluene
CID 2782430
1,1,1-Trifluoro-3-(4-methylphenyl)sulfanylpropan-2-one
CID 60722950

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate (CID 163359750) is methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate is COC(=O)CCSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The InChIKey is FSFAZXUUMBLFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-16-10(15)6-7-17-9-4-2-8(3-5-9)11(12,13)14/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate?
methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate has a molecular weight of 264.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(trifluoromethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 163359750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).