2-buta-1,3-dienyl-1-benzothiophene

C12H10S — CID 150239976

IUPAC2-buta-1,3-dienyl-1-benzothiophene
SMILESC=CC=Cc1cc2ccccc2s1
InChIInChI=1S/C12H10S/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h2-9H,1H2
InChIKeyFXIFCWWPKLVQOO-UHFFFAOYSA-N
MW186.28 g/mol
LogP4.10
Rot. Bonds2

About 2-buta-1,3-dienyl-1-benzothiophene

2-buta-1,3-dienyl-1-benzothiophene (PubChem CID 150239976) has the molecular formula C12H10S and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-buta-1,3-dienyl-1-benzothiophene.

Molecular Properties

Compound Name2-buta-1,3-dienyl-1-benzothiophene
PubChem CID150239976
Molecular FormulaC12H10S
Molecular Weight186.28 g/mol
Exact Mass186.05
IUPAC Name2-buta-1,3-dienyl-1-benzothiophene
SMILESC=CC=Cc1cc2ccccc2s1
InChIInChI=1S/C12H10S/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h2-9H,1H2
InChIKeyFXIFCWWPKLVQOO-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1-benzothiophene
CID 14696263
2-[2-(2-methylphenyl)ethenyl]-1-benzothiophene
CID 71414689
3-(1-benzothiophen-2-yl)prop-2-enamide
CID 169481889
2-(2-nitroethenyl)-1-benzothiophene
CID 66801639
4-[2-(1-benzothiophen-2-yl)ethenyl]pyridine
CID 5160129
2-[(E)-pent-1-enyl]-1-benzothiophene
CID 56648426
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799
3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde
CID 122476548
ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate
CID 23650873
4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine
CID 170495877
methyl 4-(1-benzothiophen-2-yl)but-3-enoate
CID 170501008
sodium;3-[2-(1-benzothiophen-2-yl)ethenyl]-5-methoxyphenol;hydride
CID 173047029

Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dienyl-1-benzothiophene?
The IUPAC name of 2-buta-1,3-dienyl-1-benzothiophene (CID 150239976) is 2-buta-1,3-dienyl-1-benzothiophene.
What is the SMILES notation for 2-buta-1,3-dienyl-1-benzothiophene?
The canonical SMILES for 2-buta-1,3-dienyl-1-benzothiophene is C=CC=Cc1cc2ccccc2s1.
What is the InChIKey of 2-buta-1,3-dienyl-1-benzothiophene?
The InChIKey is FXIFCWWPKLVQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h2-9H,1H2.
What are the key properties of 2-buta-1,3-dienyl-1-benzothiophene?
2-buta-1,3-dienyl-1-benzothiophene has a molecular weight of 186.28 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dienyl-1-benzothiophene is sourced from PubChem (CID 150239976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).