6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate

C22H27F3O4S — CID 164597307

IUPAC6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCOc1ccc2sc(=O)c(C(F)(F)F)c(C)c2c1
InChIInChI=1S/C22H27F3O4S/c1-4-14(2)20(26)29-12-8-6-5-7-11-28-16-9-10-18-17(13-16)15(3)19(21(27)30-18)22(23,24)25/h9-10,13-14H,4-8,11-12H2,1-3H3
InChIKeyCHVMNRGJEOAJNS-UHFFFAOYSA-N
MW444.52 g/mol
LogP6.12
Rot. Bonds10

About 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate

6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate (PubChem CID 164597307) has the molecular formula C22H27F3O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate.

Molecular Properties

Compound Name6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate
PubChem CID164597307
Molecular FormulaC22H27F3O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Name6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCCOc1ccc2sc(=O)c(C(F)(F)F)c(C)c2c1
InChIInChI=1S/C22H27F3O4S/c1-4-14(2)20(26)29-12-8-6-5-7-11-28-16-9-10-18-17(13-16)15(3)19(21(27)30-18)22(23,24)25/h9-10,13-14H,4-8,11-12H2,1-3H3
InChIKeyCHVMNRGJEOAJNS-UHFFFAOYSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(3-(3-(Trifluoromethyl)phenoxy)propoxy)phenylthio)hexanoic acid
CID 45268597
Benzoic acid 3-methyl-4-(1,3,3,3-tetrafluoro-2-methoxycarbonyl-propenylsulfanyl)-phenyl ester
CID 5292343
3-(4-Allyloxy-2-tert-butyl-phenyl)sulfanyl-4-hydroxy-6-phenyl-pyran-2-one
CID 54678192
Methyl 4,4,4-trifluoro-2-(4-methyl-2-oxochromen-7-yl)sulfanylbutanoate
CID 178252176
4-{[1,1,1,3,3,3-Hexafluoro-2-(methoxycarbonyl)propan-2-yl]sulfanyl}-3-methylphenyl benzoate
CID 1972348
3-Methyl-4-(methylthio)phenol, trifluoroacetate ester
CID 91721379
ethyl 2-methyl-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]sulfanylbutanoate
CID 11341518
Ethyl 2-[4-(2-trifluoromethylphenylthio)phenoxy]propionate
CID 20382452
Ethyl 3-[4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
CID 20536125
Methyl 7-[(4-fluorobenzyl)oxy]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
CID 22989942
(3-Phenoxyphenyl)methyl 2-[3-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate
CID 54231763
(3-Phenoxyphenyl)methyl 2-[4-(1,1-difluoro-2-methylpropyl)sulfanylphenyl]acetate
CID 54344614

Frequently Asked Questions

What is the IUPAC name of 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate?
The IUPAC name of 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate (CID 164597307) is 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate.
What is the SMILES notation for 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate?
The canonical SMILES for 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCCOc1ccc2sc(=O)c(C(F)(F)F)c(C)c2c1.
What is the InChIKey of 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate?
The InChIKey is CHVMNRGJEOAJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O4S/c1-4-14(2)20(26)29-12-8-6-5-7-11-28-16-9-10-18-17(13-16)15(3)19(21(27)30-18)22(23,24)25/h9-10,13-14H,4-8,11-12H2,1-3H3.
What are the key properties of 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate?
6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate has a molecular weight of 444.52 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methyl-2-oxo-3-(trifluoromethyl)thiochromen-6-yl]oxyhexyl 2-methylbutanoate is sourced from PubChem (CID 164597307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).