3-butyl-1-benzothiophene-2-carbonyl chloride

C13H13ClOS — CID 82364907

IUPAC3-butyl-1-benzothiophene-2-carbonyl chloride
SMILESCCCCc1c(C(=O)Cl)sc2ccccc12
InChIInChI=1S/C13H13ClOS/c1-2-3-6-10-9-7-4-5-8-11(9)16-12(10)13(14)15/h4-5,7-8H,2-3,6H2,1H3
InChIKeyZPGKTXPXTXEDOF-UHFFFAOYSA-N
MW252.77 g/mol
LogP4.62
Rot. Bonds4

About 3-butyl-1-benzothiophene-2-carbonyl chloride

3-butyl-1-benzothiophene-2-carbonyl chloride (PubChem CID 82364907) has the molecular formula C13H13ClOS and a molecular weight of 252.77 g/mol. Its IUPAC name is 3-butyl-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3-butyl-1-benzothiophene-2-carbonyl chloride
PubChem CID82364907
Molecular FormulaC13H13ClOS
Molecular Weight252.77 g/mol
Exact Mass252.04
IUPAC Name3-butyl-1-benzothiophene-2-carbonyl chloride
SMILESCCCCc1c(C(=O)Cl)sc2ccccc12
InChIInChI=1S/C13H13ClOS/c1-2-3-6-10-9-7-4-5-8-11(9)16-12(10)13(14)15/h4-5,7-8H,2-3,6H2,1H3
InChIKeyZPGKTXPXTXEDOF-UHFFFAOYSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 54.62
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

3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500805
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43615621
3-(heptoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332572
N-(4-hydroxyphenyl)-N-methyl-3-propyl-1-benzothiophene-2-carboxamide
CID 110498549
9,10-dibutylanthracene
CID 605822
1-(3-bromo-1-benzothiophen-2-yl)hexan-1-one
CID 134263925
N-(2-hydroxy-5-methylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500869
N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500865
N-cyclohexyl-3-propyl-1-benzothiophene-2-carboxamide
CID 110497075

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 3-butyl-1-benzothiophene-2-carbonyl chloride (CID 82364907) is 3-butyl-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 3-butyl-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 3-butyl-1-benzothiophene-2-carbonyl chloride is CCCCc1c(C(=O)Cl)sc2ccccc12.
What is the InChIKey of 3-butyl-1-benzothiophene-2-carbonyl chloride?
The InChIKey is ZPGKTXPXTXEDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClOS/c1-2-3-6-10-9-7-4-5-8-11(9)16-12(10)13(14)15/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 3-butyl-1-benzothiophene-2-carbonyl chloride?
3-butyl-1-benzothiophene-2-carbonyl chloride has a molecular weight of 252.77 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 82364907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).