2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran

C22H26OS — CID 155265744

IUPAC2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran
SMILESCCCCCc1ccc(-c2cc3ccc(SC)cc3o2)c(CC)c1
InChIInChI=1S/C22H26OS/c1-4-6-7-8-16-9-12-20(17(5-2)13-16)22-14-18-10-11-19(24-3)15-21(18)23-22/h9-15H,4-8H2,1-3H3
InChIKeyMHGRXEATYZCOGO-UHFFFAOYSA-N
MW338.52 g/mol
LogP7.12
Rot. Bonds7

About 2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran

2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran (PubChem CID 155265744) has the molecular formula C22H26OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran.

Molecular Properties

Compound Name2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran
PubChem CID155265744
Molecular FormulaC22H26OS
Molecular Weight338.52 g/mol
Exact Mass338.17
IUPAC Name2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran
SMILESCCCCCc1ccc(-c2cc3ccc(SC)cc3o2)c(CC)c1
InChIInChI=1S/C22H26OS/c1-4-6-7-8-16-9-12-20(17(5-2)13-16)22-14-18-10-11-19(24-3)15-21(18)23-22/h9-15H,4-8H2,1-3H3
InChIKeyMHGRXEATYZCOGO-UHFFFAOYSA-N
XLogP7.12
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate
CID 146390839
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
CID 146390704
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
CID 155238766
6-[(4E)-octa-4,7-dienyl]sulfanyl-2-(4-pentylphenyl)-1-benzofuran
CID 154601606
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
CID 146390672
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate
CID 146390995
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
[4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate
CID 146391460

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran?
The IUPAC name of 2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran (CID 155265744) is 2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran.
What is the SMILES notation for 2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran?
The canonical SMILES for 2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran is CCCCCc1ccc(-c2cc3ccc(SC)cc3o2)c(CC)c1.
What is the InChIKey of 2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran?
The InChIKey is MHGRXEATYZCOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26OS/c1-4-6-7-8-16-9-12-20(17(5-2)13-16)22-14-18-10-11-19(24-3)15-21(18)23-22/h9-15H,4-8H2,1-3H3.
What are the key properties of 2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran?
2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran has a molecular weight of 338.52 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran is sourced from PubChem (CID 155265744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).