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

C22H25F3O3S2 — CID 164597266

IUPACS-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate
SMILESC=CC(=O)SCCCCCCCCOc1cccc2sc(=O)c(C(F)(F)F)c(C)c12
InChIInChI=1S/C22H25F3O3S2/c1-3-18(26)29-14-9-7-5-4-6-8-13-28-16-11-10-12-17-19(16)15(2)20(21(27)30-17)22(23,24)25/h3,10-12H,1,4-9,13-14H2,2H3
InChIKeyNYOGWXJCHARYRX-UHFFFAOYSA-N
MW458.57 g/mol
LogP6.75
Rot. Bonds11

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

S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate (PubChem CID 164597266) has the molecular formula C22H25F3O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate
PubChem CID164597266
Molecular FormulaC22H25F3O3S2
Molecular Weight458.57 g/mol
Exact Mass458.12
IUPAC NameS-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate
SMILESC=CC(=O)SCCCCCCCCOc1cccc2sc(=O)c(C(F)(F)F)c(C)c12
InChIInChI=1S/C22H25F3O3S2/c1-3-18(26)29-14-9-7-5-4-6-8-13-28-16-11-10-12-17-19(16)15(2)20(21(27)30-17)22(23,24)25/h3,10-12H,1,4-9,13-14H2,2H3
InChIKeyNYOGWXJCHARYRX-UHFFFAOYSA-N
XLogP6.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

7-Benzylsulfanyl-3,4-dimethylchromen-2-one
CID 11843153
4-methyl-8H-thiopyrano[2,3-f]chromen-2-one
CID 3009439
4-Methyl-7-[[3-(trifluoromethyl)phenyl]methylsulfanyl]chromen-2-one
CID 57379464
4-Methyl-7-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]chromen-2-one
CID 57379470
4-Methyl-7-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]chromen-2-one
CID 172438737
Methyl 4,4,4-trifluoro-2-(4-methyl-2-oxochromen-7-yl)sulfanylbutanoate
CID 178252176
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]sulfanylthian-3-yl] acetate
CID 15714381
7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-thiochromene-3-carbaldehyde
CID 58438831
4-[3-[(2-Methylphenyl)methylsulfanyl]propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene
CID 67893926
4-[3-(1-Phenylethylsulfanyl)propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene
CID 67893927
4-[3-[(3-Methylphenyl)methylsulfanyl]propoxy]-2-propylsulfanyl-1-(trifluoromethyl)benzene
CID 67893928
5-pentylsulfanyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 69524675

Frequently Asked Questions

What is the IUPAC name of S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate?
The IUPAC name of S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate (CID 164597266) is S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate.
What is the SMILES notation for S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate?
The canonical SMILES for S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate is C=CC(=O)SCCCCCCCCOc1cccc2sc(=O)c(C(F)(F)F)c(C)c12.
What is the InChIKey of S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate?
The InChIKey is NYOGWXJCHARYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O3S2/c1-3-18(26)29-14-9-7-5-4-6-8-13-28-16-11-10-12-17-19(16)15(2)20(21(27)30-17)22(23,24)25/h3,10-12H,1,4-9,13-14H2,2H3.
What are the key properties of S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate?
S-[8-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-5-yl]oxyoctyl] prop-2-enethioate has a molecular weight of 458.57 g/mol, XLogP of 6.75, 11 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] prop-2-enethioate is sourced from PubChem (CID 164597266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).