2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol

C18H17F3O2S2 — CID 166777110

IUPAC2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol
SMILESCCCCCc1cc(OC(F)(F)F)c(-c2cc3ccc(S)cc3o2)s1
InChIInChI=1S/C18H17F3O2S2/c1-2-3-4-5-13-10-16(23-18(19,20)21)17(25-13)15-8-11-6-7-12(24)9-14(11)22-15/h6-10,24H,2-5H2,1H3
InChIKeyFZTAFLYSHUCUJG-UHFFFAOYSA-N
MW386.46 g/mol
LogP7.08
Rot. Bonds6

About 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol

2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol (PubChem CID 166777110) has the molecular formula C18H17F3O2S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol.

Molecular Properties

Compound Name2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol
PubChem CID166777110
Molecular FormulaC18H17F3O2S2
Molecular Weight386.46 g/mol
Exact Mass386.06
IUPAC Name2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol
SMILESCCCCCc1cc(OC(F)(F)F)c(-c2cc3ccc(S)cc3o2)s1
InChIInChI=1S/C18H17F3O2S2/c1-2-3-4-5-13-10-16(23-18(19,20)21)17(25-13)15-8-11-6-7-12(24)9-14(11)22-15/h6-10,24H,2-5H2,1H3
InChIKeyFZTAFLYSHUCUJG-UHFFFAOYSA-N
XLogP7.08
TPSA22.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol
CID 166777136
6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran
CID 146722245
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238546
[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate
CID 153303464
[2,4-dimethyl-4-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 166777161
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369
[2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 170047180
[4-hydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]-5-nitrosooctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238667
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylpropanoate
CID 155266320
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 146390674
[2-(5-pentylthiophen-2-yl)-1-benzofuran-6-yl]oxymethanol
CID 153303432

Frequently Asked Questions

What is the IUPAC name of 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol?
The IUPAC name of 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol (CID 166777110) is 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol.
What is the SMILES notation for 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol?
The canonical SMILES for 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol is CCCCCc1cc(OC(F)(F)F)c(-c2cc3ccc(S)cc3o2)s1.
What is the InChIKey of 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol?
The InChIKey is FZTAFLYSHUCUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2S2/c1-2-3-4-5-13-10-16(23-18(19,20)21)17(25-13)15-8-11-6-7-12(24)9-14(11)22-15/h6-10,24H,2-5H2,1H3.
What are the key properties of 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol?
2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol has a molecular weight of 386.46 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol is sourced from PubChem (CID 166777110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).