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

C18H17F3O3S3 — CID 164597327

IUPAC2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCSCCSc1ccc2oc(=S)c(C(F)(F)F)c(C)c2c1
InChIInChI=1S/C18H17F3O3S3/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/h3-5,10H,1,6-9H2,2H3
InChIKeyGKJJWVBBAOBUIJ-UHFFFAOYSA-N
MW434.53 g/mol
LogP6.04
Rot. Bonds8

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

2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate (PubChem CID 164597327) has the molecular formula C18H17F3O3S3 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate
PubChem CID164597327
Molecular FormulaC18H17F3O3S3
Molecular Weight434.53 g/mol
Exact Mass434.03
IUPAC Name2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCSCCSc1ccc2oc(=S)c(C(F)(F)F)c(C)c2c1
InChIInChI=1S/C18H17F3O3S3/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/h3-5,10H,1,6-9H2,2H3
InChIKeyGKJJWVBBAOBUIJ-UHFFFAOYSA-N
XLogP6.04
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(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-[4-({2,2-Difluoro-3-[4-(trifluoromethyl)phenoxy]propyl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11373952
2-[2-Methyl-4-({2-propyl-2-[4-(trifluoromethyl)phenoxymethyl]pentyl}sulfanyl)phenoxy]acetic acid
CID 11397569

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate?
The IUPAC name of 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate (CID 164597327) is 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate is C=CC(=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 prop-2-enoate?
The InChIKey is GKJJWVBBAOBUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3S3/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/h3-5,10H,1,6-9H2,2H3.
What are the key properties of 2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate?
2-[2-[4-methyl-2-sulfanylidene-3-(trifluoromethyl)chromen-6-yl]sulfanylethylsulfanyl]ethyl prop-2-enoate has a molecular weight of 434.53 g/mol, XLogP of 6.04, 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 prop-2-enoate is sourced from PubChem (CID 164597327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).