2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride

C11H8Cl2OS — CID 119091237

IUPAC2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride
SMILESCC(C(=O)Cl)c1csc2ccc(Cl)cc12
InChIInChI=1S/C11H8Cl2OS/c1-6(11(13)14)9-5-15-10-3-2-7(12)4-8(9)10/h2-6H,1H3
InChIKeyKTSWPJWAUWGDIZ-UHFFFAOYSA-N
MW259.16 g/mol
LogP4.42
Rot. Bonds2

About 2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride

2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride (PubChem CID 119091237) has the molecular formula C11H8Cl2OS and a molecular weight of 259.16 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride
PubChem CID119091237
Molecular FormulaC11H8Cl2OS
Molecular Weight259.16 g/mol
Exact Mass257.97
IUPAC Name2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride
SMILESCC(C(=O)Cl)c1csc2ccc(Cl)cc12
InChIInChI=1S/C11H8Cl2OS/c1-6(11(13)14)9-5-15-10-3-2-7(12)4-8(9)10/h2-6H,1H3
InChIKeyKTSWPJWAUWGDIZ-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid
CID 70335767
2-(2,5-dichlorophenyl)propanoyl chloride
CID 117047606
2-(2,4-dichlorophenyl)propanoyl chloride
CID 14408749
[(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium
CID 125115119
5-chloro-1-benzothiophen-3-ol
CID 14555197
5-chloro-3-(2-methylpropyl)-1-benzothiophene
CID 20826796
[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(5-chloro-2-fluorophenyl)ethenyl]amino]-2-oxoethyl]-methylphosphinic acid
CID 25265375
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxo-2-[[(E)-2-phenylethenyl]amino]ethyl]-methylphosphinic acid
CID 11223476
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729113
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(3-chlorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68729324
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(5-chloro-2-fluorophenyl)ethenylamino]-2-oxoethyl]phosphonic acid
CID 66872132
[1-(5-chloro-1-benzothiophen-3-yl)-2-[2-(2,5-difluorophenyl)ethenylamino]-2-oxoethyl]-methylphosphinic acid
CID 68732423

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride?
The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride (CID 119091237) is 2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride is CC(C(=O)Cl)c1csc2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride?
The InChIKey is KTSWPJWAUWGDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2OS/c1-6(11(13)14)9-5-15-10-3-2-7(12)4-8(9)10/h2-6H,1H3.
What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride?
2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride has a molecular weight of 259.16 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride is sourced from PubChem (CID 119091237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).