2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane

C17H20OS — CID 169095841

IUPAC2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane
SMILESCC1(C)CCOC(/C=C/c2cc3ccccc3s2)C1
InChIInChI=1S/C17H20OS/c1-17(2)9-10-18-14(12-17)7-8-15-11-13-5-3-4-6-16(13)19-15/h3-8,11,14H,9-10,12H2,1-2H3/b8-7+
InChIKeyLDWLPIHANDRQAO-BQYQJAHWSA-N
MW272.41 g/mol
LogP5.12
Rot. Bonds2

About 2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane

2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane (PubChem CID 169095841) has the molecular formula C17H20OS and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane.

Molecular Properties

Compound Name2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane
PubChem CID169095841
Molecular FormulaC17H20OS
Molecular Weight272.41 g/mol
Exact Mass272.12
IUPAC Name2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane
SMILESCC1(C)CCOC(/C=C/c2cc3ccccc3s2)C1
InChIInChI=1S/C17H20OS/c1-17(2)9-10-18-14(12-17)7-8-15-11-13-5-3-4-6-16(13)19-15/h3-8,11,14H,9-10,12H2,1-2H3/b8-7+
InChIKeyLDWLPIHANDRQAO-BQYQJAHWSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.41
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4R,5R)-3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
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2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4-methylpiperidine
CID 114911453
2-buta-1,3-dienyl-1-benzothiophene
CID 150239976
2-[2-(2-methylphenyl)ethenyl]-1-benzothiophene
CID 71414689
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2-[(E)-pent-1-enyl]-1-benzothiophene
CID 56648426
2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1-benzothiophene
CID 14696263
4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine
CID 170495877
4-[2-(1-benzothiophen-2-yl)ethenyl]pyridine
CID 5160129
2-(2-nitroethenyl)-1-benzothiophene
CID 66801639
(3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine
CID 126704852
methyl 4-(1-benzothiophen-2-yl)but-3-enoate
CID 170501008

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane?
The IUPAC name of 2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane (CID 169095841) is 2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane.
What is the SMILES notation for 2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane?
The canonical SMILES for 2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane is CC1(C)CCOC(/C=C/c2cc3ccccc3s2)C1.
What is the InChIKey of 2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane?
The InChIKey is LDWLPIHANDRQAO-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H20OS/c1-17(2)9-10-18-14(12-17)7-8-15-11-13-5-3-4-6-16(13)19-15/h3-8,11,14H,9-10,12H2,1-2H3/b8-7+.
What are the key properties of 2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane?
2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane has a molecular weight of 272.41 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-benzothiophen-2-yl)ethenyl]-4,4-dimethyloxane is sourced from PubChem (CID 169095841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).