1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate

C11H11F3O2S2 — CID 101101413

IUPAC1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate
SMILESCSc1ccc(SC(C)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S2/c1-7(16-10(15)11(12,13)14)18-9-5-3-8(17-2)4-6-9/h3-7H,1-2H3
InChIKeyBCFCWHWTMCOCJV-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.95
Rot. Bonds4

About 1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate

1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate (PubChem CID 101101413) has the molecular formula C11H11F3O2S2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate
PubChem CID101101413
Molecular FormulaC11H11F3O2S2
Molecular Weight296.34 g/mol
Exact Mass296.02
IUPAC Name1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate
SMILESCSc1ccc(SC(C)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O2S2/c1-7(16-10(15)11(12,13)14)18-9-5-3-8(17-2)4-6-9/h3-7H,1-2H3
InChIKeyBCFCWHWTMCOCJV-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-phenylsulfanylethyl 2,2-dimethylpropanoate
CID 14338626
3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)butanoic acid
CID 62399021
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
CID 102722519
tri(propan-2-yl)-(2,2,2-trifluoroacetyl)oxyphosphanium
CID 57090971
4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione
CID 19356032
2,2,3,3,3-pentafluoropropanoyl 4-methylsulfanylbenzoate
CID 91721060
(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91716679
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 57032546
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate (CID 101101413) is 1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate is CSc1ccc(SC(C)OC(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate?
The InChIKey is BCFCWHWTMCOCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S2/c1-7(16-10(15)11(12,13)14)18-9-5-3-8(17-2)4-6-9/h3-7H,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate?
1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate has a molecular weight of 296.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)sulfanylethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 101101413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).