2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate

C10H8F4O2S — CID 155919909

IUPAC2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCSc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C10H8F4O2S/c11-7-1-3-8(4-2-7)17-6-5-16-9(15)10(12,13)14/h1-4H,5-6H2
InChIKeyAWYMFVIWBUOJRF-UHFFFAOYSA-N
MW268.23 g/mol
LogP3.02
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate

2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate (PubChem CID 155919909) has the molecular formula C10H8F4O2S and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate
PubChem CID155919909
Molecular FormulaC10H8F4O2S
Molecular Weight268.23 g/mol
Exact Mass268.02
IUPAC Name2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCSc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C10H8F4O2S/c11-7-1-3-8(4-2-7)17-6-5-16-9(15)10(12,13)14/h1-4H,5-6H2
InChIKeyAWYMFVIWBUOJRF-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(phenylsulfinyl)acetate
CID 84191
2-[(4-Fluorophenyl)sulfanyl]acetic acid
CID 736197
17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
2-((3-Fluorophenyl)thio)acetic acid
CID 23423127
3-(4-Fluorophenylthio)propanoic acid
CID 2778889
Methyl-4-(phenylthio)butanoate
CID 12718409

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate (CID 155919909) is 2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate is O=C(OCCSc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate?
The InChIKey is AWYMFVIWBUOJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O2S/c11-7-1-3-8(4-2-7)17-6-5-16-9(15)10(12,13)14/h1-4H,5-6H2.
What are the key properties of 2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate?
2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate has a molecular weight of 268.23 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanylethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 155919909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).