(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one

C13H12OS — CID 142740243

IUPAC(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
SMILESC/C=C(\C)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H12OS/c1-3-9(2)13(14)12-8-10-6-4-5-7-11(10)15-12/h3-8H,1-2H3/b9-3+
InChIKeyHILGSNHVOVAALK-YCRREMRBSA-N
MW216.30 g/mol
LogP4.05
Rot. Bonds2

About (E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one

(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one (PubChem CID 142740243) has the molecular formula C13H12OS and a molecular weight of 216.30 g/mol. Its IUPAC name is (E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
PubChem CID142740243
Molecular FormulaC13H12OS
Molecular Weight216.30 g/mol
Exact Mass216.06
IUPAC Name(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one
SMILESC/C=C(\C)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H12OS/c1-3-9(2)13(14)12-8-10-6-4-5-7-11(10)15-12/h3-8H,1-2H3/b9-3+
InChIKeyHILGSNHVOVAALK-YCRREMRBSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(1-benzothiophen-2-yl)methanone
CID 5330534
(Z)-3-(1-benzothiophen-2-yl)but-2-enoic acid
CID 114910198
1-(1-benzothiophen-2-yl)propan-1-one;methanamine
CID 171632714
1-(1-benzothiophen-2-yl)-2-bromopropan-1-one
CID 142706834
[2-(1-benzothiophen-2-yl)-2-oxoethyl] acetate
CID 102589864
tert-butyl 2-(1-benzothiophen-2-yl)-2-oxoacetate
CID 102407716
1,5-bis(1-benzothiophen-2-yl)pentane-1,5-dione
CID 11850792
[5-(1-benzothiophene-2-carbonyl)thiophen-2-yl]-(1-benzothiophen-2-yl)methanone
CID 58875873
1-benzothiophene-2-carbothioamide
CID 15166169
1-benzothiophen-2-yl(phenyl)methanone
CID 3842890
N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
CID 106288355
1-(1-benzothiophen-2-yl)-2-ethoxyethanone
CID 115783077

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one?
The IUPAC name of (E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one (CID 142740243) is (E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one?
The canonical SMILES for (E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one is C/C=C(\C)C(=O)c1cc2ccccc2s1.
What is the InChIKey of (E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one?
The InChIKey is HILGSNHVOVAALK-YCRREMRBSA-N. The full InChI is InChI=1S/C13H12OS/c1-3-9(2)13(14)12-8-10-6-4-5-7-11(10)15-12/h3-8H,1-2H3/b9-3+.
What are the key properties of (E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one?
(E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one has a molecular weight of 216.30 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzothiophen-2-yl)-2-methylbut-2-en-1-one is sourced from PubChem (CID 142740243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).