S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate

C28H39F3O3S2 — CID 164597493

IUPACS-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate
SMILESCc1c(C(F)(F)F)c(=O)sc2cccc(OCCCCCCCCSC(=O)C(C)(C)CCC(C)C)c12
InChIInChI=1S/C28H39F3O3S2/c1-19(2)15-16-27(4,5)26(33)35-18-11-9-7-6-8-10-17-34-21-13-12-14-22-23(21)20(3)24(25(32)36-22)28(29,30)31/h12-14,19H,6-11,15-18H2,1-5H3
InChIKeyCPBRAXYKVUHEMF-UHFFFAOYSA-N
MW544.75 g/mol
LogP9.03
Rot. Bonds14

About S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate

S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate (PubChem CID 164597493) has the molecular formula C28H39F3O3S2 and a molecular weight of 544.75 g/mol. Its IUPAC name is S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate.

Molecular Properties

Compound NameS-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate
PubChem CID164597493
Molecular FormulaC28H39F3O3S2
Molecular Weight544.75 g/mol
Exact Mass544.23
IUPAC NameS-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate
SMILESCc1c(C(F)(F)F)c(=O)sc2cccc(OCCCCCCCCSC(=O)C(C)(C)CCC(C)C)c12
InChIInChI=1S/C28H39F3O3S2/c1-19(2)15-16-27(4,5)26(33)35-18-11-9-7-6-8-10-17-34-21-13-12-14-22-23(21)20(3)24(25(32)36-22)28(29,30)31/h12-14,19H,6-11,15-18H2,1-5H3
InChIKeyCPBRAXYKVUHEMF-UHFFFAOYSA-N
XLogP9.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.75
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate with MolForge

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Related Compounds

Methyl 4,4,4-trifluoro-2-(4-methyl-2-oxochromen-7-yl)sulfanylbutanoate
CID 178252176
5-pentylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 69524675
ethyl 5-pentylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 69526179
ethyl 7-pentylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 69526538
S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] 2,2,5-trimethylhexanethioate
CID 164525113
S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane
CID 164525126
7-(8-Ethenylsulfanyloxyoctylsulfanyl)-4-methyl-3-(trifluoromethoxymethyl)chromen-2-one
CID 164597197
S-[5-(3-fluoro-4-methyl-2-oxothiochromen-7-yl)oxypentyl] 2,2,5-trimethylhexanethioate
CID 164597198
3-[3-(3-Fluoro-4-hexyl-2-oxochromen-5-yl)sulfanylpropoxy]propyl 2-methylbutanoate
CID 164597206
8-[4-Methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl propanoate
CID 164597232
2-[2-[2-(3-Fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate
CID 164597237
S-[10-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)thiochromen-7-yl]oxydecyl] 2-methylpropanethioate
CID 164597245

Frequently Asked Questions

What is the IUPAC name of S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate?
The IUPAC name of S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate (CID 164597493) is S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate.
What is the SMILES notation for S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate?
The canonical SMILES for S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate is Cc1c(C(F)(F)F)c(=O)sc2cccc(OCCCCCCCCSC(=O)C(C)(C)CCC(C)C)c12.
What is the InChIKey of S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate?
The InChIKey is CPBRAXYKVUHEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3O3S2/c1-19(2)15-16-27(4,5)26(33)35-18-11-9-7-6-8-10-17-34-21-13-12-14-22-23(21)20(3)24(25(32)36-22)28(29,30)31/h12-14,19H,6-11,15-18H2,1-5H3.
What are the key properties of S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate?
S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate has a molecular weight of 544.75 g/mol, XLogP of 9.03, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] 2,2,5-trimethylhexanethioate is sourced from PubChem (CID 164597493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).