1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol

C15H17BrO3S — CID 142319738

IUPAC1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol
SMILESC=CO.CCCC(=O)c1cc2cc(Br)c(OC)cc2s1
InChIInChI=1S/C13H13BrO2S.C2H4O/c1-3-4-10(15)13-6-8-5-9(14)11(16-2)7-12(8)17-13;1-2-3/h5-7H,3-4H2,1-2H3;2-3H,1H2
InChIKeySSWDTYQGWGIHFD-UHFFFAOYSA-N
MW357.27 g/mol
LogP5.34
Rot. Bonds4

About 1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol

1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol (PubChem CID 142319738) has the molecular formula C15H17BrO3S and a molecular weight of 357.27 g/mol. Its IUPAC name is 1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol.

Molecular Properties

Compound Name1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol
PubChem CID142319738
Molecular FormulaC15H17BrO3S
Molecular Weight357.27 g/mol
Exact Mass356.01
IUPAC Name1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol
SMILESC=CO.CCCC(=O)c1cc2cc(Br)c(OC)cc2s1
InChIInChI=1S/C13H13BrO2S.C2H4O/c1-3-4-10(15)13-6-8-5-9(14)11(16-2)7-12(8)17-13;1-2-3/h5-7H,3-4H2,1-2H3;2-3H,1H2
InChIKeySSWDTYQGWGIHFD-UHFFFAOYSA-N
XLogP5.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.27
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol?
The IUPAC name of 1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol (CID 142319738) is 1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol.
What is the SMILES notation for 1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol?
The canonical SMILES for 1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol is C=CO.CCCC(=O)c1cc2cc(Br)c(OC)cc2s1.
What is the InChIKey of 1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol?
The InChIKey is SSWDTYQGWGIHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2S.C2H4O/c1-3-4-10(15)13-6-8-5-9(14)11(16-2)7-12(8)17-13;1-2-3/h5-7H,3-4H2,1-2H3;2-3H,1H2.
What are the key properties of 1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol?
1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol has a molecular weight of 357.27 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol is sourced from PubChem (CID 142319738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).