2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate

C18H19F3O3S3 — CID 164597225

IUPAC2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate
SMILESCCC(=O)OCCSCCSc1ccc2oc(=S)c(C(F)(F)F)c(C)c2c1
InChIInChI=1S/C18H19F3O3S3/c1-3-15(22)23-6-7-26-8-9-27-12-4-5-14-13(10-12)11(2)16(17(25)24-14)18(19,20)21/h4-5,10H,3,6-9H2,1-2H3
InChIKeyBQPUDFIOBMBFPD-UHFFFAOYSA-N
MW436.54 g/mol
LogP6.27
Rot. Bonds8

About 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate

2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate (PubChem CID 164597225) has the molecular formula C18H19F3O3S3 and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate.

Molecular Properties

Compound Name2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate
PubChem CID164597225
Molecular FormulaC18H19F3O3S3
Molecular Weight436.54 g/mol
Exact Mass436.04
IUPAC Name2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate
SMILESCCC(=O)OCCSCCSc1ccc2oc(=S)c(C(F)(F)F)c(C)c2c1
InChIInChI=1S/C18H19F3O3S3/c1-3-15(22)23-6-7-26-8-9-27-12-4-5-14-13(10-12)11(2)16(17(25)24-14)18(19,20)21/h4-5,10H,3,6-9H2,1-2H3
InChIKeyBQPUDFIOBMBFPD-UHFFFAOYSA-N
XLogP6.27
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-[4-({3,3-Difluoro-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11282309
2-[2-Methyl-4-({3-methyl-2-[4-(trifluoromethyl)phenoxymethyl]but-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11293589
2-{2-Methyl-4-[({1-[4-(trifluoromethyl)phenoxymethyl]cyclopropyl}methyl)sulfanyl]phenoxy}acetic acid
CID 11339310
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
(S)-2-(4-(2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11351266
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate?
The IUPAC name of 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate (CID 164597225) is 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate.
What is the SMILES notation for 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate?
The canonical SMILES for 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate is CCC(=O)OCCSCCSc1ccc2oc(=S)c(C(F)(F)F)c(C)c2c1.
What is the InChIKey of 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate?
The InChIKey is BQPUDFIOBMBFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3S3/c1-3-15(22)23-6-7-26-8-9-27-12-4-5-14-13(10-12)11(2)16(17(25)24-14)18(19,20)21/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate?
2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate has a molecular weight of 436.54 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl propanoate is sourced from PubChem (CID 164597225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).