[4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate

C15H17F3O3S2 — CID 101135323

IUPAC[4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate
SMILESCC(=O)OCC(CC(F)(F)F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C15H17F3O3S2/c1-11(19)21-10-13(9-15(16,17)18)23-14(22)20-8-7-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyDVZCUNGTUZRFIQ-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.15
Rot. Bonds7

About [4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate

[4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate (PubChem CID 101135323) has the molecular formula C15H17F3O3S2 and a molecular weight of 366.43 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate
PubChem CID101135323
Molecular FormulaC15H17F3O3S2
Molecular Weight366.43 g/mol
Exact Mass366.06
IUPAC Name[4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate
SMILESCC(=O)OCC(CC(F)(F)F)SC(=S)OCCc1ccccc1
InChIInChI=1S/C15H17F3O3S2/c1-11(19)21-10-13(9-15(16,17)18)23-14(22)20-8-7-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
InChIKeyDVZCUNGTUZRFIQ-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylethyl trifluoroacetate
CID 568853
(2-Fluoro-2-phenylethyl) acetate
CID 152792744
2-Phenylethyl 3,3,3-trifluoro-2-methylpropanoate
CID 11736713
2-Phenylethyl 3,3,3-trifluoropropanoate
CID 42644045
m-Fluorobenzyl n-butylxanthate
CID 129829372
m-Fluorobenzyl isobutylxanthate
CID 129829373
1-Phenylpropan-2-yl 2,2,2-trifluoroacetate
CID 14535374
Acetic acid beta,beta-difluorophenethyl ester
CID 15851499
(Trifluoromethylthio)acetic acid benzyl ester
CID 132505522
Ethyl 2-[benzyl-prop-2-enyl-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]acetate
CID 12717293
2-Phenylethyl 3-(trifluoromethylsulfanyl)propanoate
CID 102158033
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate?
The IUPAC name of [4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate (CID 101135323) is [4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate.
What is the SMILES notation for [4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate?
The canonical SMILES for [4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate is CC(=O)OCC(CC(F)(F)F)SC(=S)OCCc1ccccc1.
What is the InChIKey of [4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate?
The InChIKey is DVZCUNGTUZRFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3S2/c1-11(19)21-10-13(9-15(16,17)18)23-14(22)20-8-7-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3.
What are the key properties of [4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate?
[4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate has a molecular weight of 366.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-(2-phenylethoxycarbothioylsulfanyl)butyl] acetate is sourced from PubChem (CID 101135323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).