1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one

C14H14O2S — CID 123375026

IUPAC1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one
SMILESCC=C(C)C(=O)c1c(C)sc2cc(O)ccc12
InChIInChI=1S/C14H14O2S/c1-4-8(2)14(16)13-9(3)17-12-7-10(15)5-6-11(12)13/h4-7,15H,1-3H3
InChIKeyXYMXQRAWQGNVLQ-UHFFFAOYSA-N
MW246.33 g/mol
LogP4.06
Rot. Bonds2

About 1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one

1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one (PubChem CID 123375026) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one
PubChem CID123375026
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one
SMILESCC=C(C)C(=O)c1c(C)sc2cc(O)ccc12
InChIInChI=1S/C14H14O2S/c1-4-8(2)14(16)13-9(3)17-12-7-10(15)5-6-11(12)13/h4-7,15H,1-3H3
InChIKeyXYMXQRAWQGNVLQ-UHFFFAOYSA-N
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115073051
(4-ethoxyphenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 70532518
(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]-2-methylprop-2-enoic acid
CID 134279874
6-(6-hydroxyquinolin-4-yl)oxy-N,2-dimethyl-1-benzothiophene-3-carboxamide;methane
CID 158659942
ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate
CID 142739792
(E)-4-[4-[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]phenyl]but-3-en-2-one
CID 161188174
2-amino-2-(5-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115072967
[6-hydroxy-3-(2-methylphenyl)-1-benzothiophen-2-yl]-(4-methoxyphenyl)methanone
CID 67599570
6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122804
2-(cyclopropanecarbonylamino)-6-hydroxy-1-benzothiophene-3-carboxamide
CID 59014232
2,3-diethyl-1-benzothiophen-6-ol
CID 131191073
4-methyldibenzothiophene-3,7-diol
CID 170104064

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one?
The IUPAC name of 1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one (CID 123375026) is 1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one.
What is the SMILES notation for 1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one?
The canonical SMILES for 1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one is CC=C(C)C(=O)c1c(C)sc2cc(O)ccc12.
What is the InChIKey of 1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one?
The InChIKey is XYMXQRAWQGNVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-4-8(2)14(16)13-9(3)17-12-7-10(15)5-6-11(12)13/h4-7,15H,1-3H3.
What are the key properties of 1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one?
1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one has a molecular weight of 246.33 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one is sourced from PubChem (CID 123375026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).