4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol

C18H16OS — CID 14771929

IUPAC4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol
SMILESCc1cc(/C=C/c2csc3ccccc23)cc(C)c1O
InChIInChI=1S/C18H16OS/c1-12-9-14(10-13(2)18(12)19)7-8-15-11-20-17-6-4-3-5-16(15)17/h3-11,19H,1-2H3/b8-7+
InChIKeyXMWYPAMSYUAYQL-BQYQJAHWSA-N
MW280.39 g/mol
LogP5.39
Rot. Bonds2

About 4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol

4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol (PubChem CID 14771929) has the molecular formula C18H16OS and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol
PubChem CID14771929
Molecular FormulaC18H16OS
Molecular Weight280.39 g/mol
Exact Mass280.09
IUPAC Name4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol
SMILESCc1cc(/C=C/c2csc3ccccc23)cc(C)c1O
InChIInChI=1S/C18H16OS/c1-12-9-14(10-13(2)18(12)19)7-8-15-11-20-17-6-4-3-5-16(15)17/h3-11,19H,1-2H3/b8-7+
InChIKeyXMWYPAMSYUAYQL-BQYQJAHWSA-N
XLogP5.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.39
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Hydroxyphenyl)benzo(b)thiophen-6-ol
CID 445920
4-[5-(4-Hydroxyphenyl)thiophen-2-yl]phenol
CID 14905189
Benzo(b)thiophen-4-ol
CID 19217
Benzo(b)thiophene-3-ol
CID 10629
Benzo(b)thiophene-6-ol
CID 88004
2-(4-Methylphenyl)-1-benzothiophen-6-ol
CID 10933614
2-Phenyl-1-benzothiophen-6-ol
CID 11117751
4-[4-(3-Hydroxyphenyl)thiophen-2-yl]phenol
CID 25093389
3-[4-(4-Hydroxyphenyl)-2-thienyl]phenol
CID 25093391
4-(5-(3-Hydroxyphenyl)thiophen-2-yl)-2-methylphenol
CID 25192475
3-[5-(4-Hydroxyphenyl)-2-thienyl]-5-methylphenol
CID 25192619
4-[5-(3-Hydroxyphenyl)-3-thienyl]-2-methylphenol
CID 25192621

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol (CID 14771929) is 4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol is Cc1cc(/C=C/c2csc3ccccc23)cc(C)c1O.
What is the InChIKey of 4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol?
The InChIKey is XMWYPAMSYUAYQL-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H16OS/c1-12-9-14(10-13(2)18(12)19)7-8-15-11-20-17-6-4-3-5-16(15)17/h3-11,19H,1-2H3/b8-7+.
What are the key properties of 4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol?
4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol has a molecular weight of 280.39 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-benzothiophen-3-yl)ethenyl]-2,6-dimethylphenol is sourced from PubChem (CID 14771929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).