7-(1-chlorobutyl)-1-benzothiophene

C12H13ClS — CID 126973958

IUPAC7-(1-chlorobutyl)-1-benzothiophene
SMILESCCCC(Cl)c1cccc2ccsc12
InChIInChI=1S/C12H13ClS/c1-2-4-11(13)10-6-3-5-9-7-8-14-12(9)10/h3,5-8,11H,2,4H2,1H3
InChIKeyACPMJVSBRJMSJM-UHFFFAOYSA-N
MW224.76 g/mol
LogP4.98
Rot. Bonds3

About 7-(1-chlorobutyl)-1-benzothiophene

7-(1-chlorobutyl)-1-benzothiophene (PubChem CID 126973958) has the molecular formula C12H13ClS and a molecular weight of 224.76 g/mol. Its IUPAC name is 7-(1-chlorobutyl)-1-benzothiophene.

Molecular Properties

Compound Name7-(1-chlorobutyl)-1-benzothiophene
PubChem CID126973958
Molecular FormulaC12H13ClS
Molecular Weight224.76 g/mol
Exact Mass224.04
IUPAC Name7-(1-chlorobutyl)-1-benzothiophene
SMILESCCCC(Cl)c1cccc2ccsc12
InChIInChI=1S/C12H13ClS/c1-2-4-11(13)10-6-3-5-9-7-8-14-12(9)10/h3,5-8,11H,2,4H2,1H3
InChIKeyACPMJVSBRJMSJM-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.76
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-octan-2-yl-1-benzothiophene
CID 170009211
1-(1-benzothiophen-7-yl)-N-methyloctan-1-amine
CID 105022083
1-(1-benzothiophen-7-yl)-N-propylpentan-1-amine
CID 81153216
1-(1-benzothiophen-7-yl)-2-methylbutan-1-amine
CID 81154241
7-(3-chloropentyl)-1-benzothiophene
CID 81147007
1-(1-benzothiophen-7-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 81153078
1-(1-benzothiophen-7-yl)-2-ethoxy-N-propylpentan-1-amine
CID 116718196
1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine
CID 105021936
N-[1-(1-benzothiophen-7-yl)-2-methylsulfanylethyl]propan-1-amine
CID 81153084
1-benzothiophen-7-yl-(3-chloro-2-methylphenyl)methanamine
CID 107102914
7-(4-bromopentan-2-yl)-1-benzothiophene
CID 81148326
1-(1-benzothiophen-7-yl)-N-ethyl-3-methylsulfanylpropan-1-amine
CID 105172818

Frequently Asked Questions

What is the IUPAC name of 7-(1-chlorobutyl)-1-benzothiophene?
The IUPAC name of 7-(1-chlorobutyl)-1-benzothiophene (CID 126973958) is 7-(1-chlorobutyl)-1-benzothiophene.
What is the SMILES notation for 7-(1-chlorobutyl)-1-benzothiophene?
The canonical SMILES for 7-(1-chlorobutyl)-1-benzothiophene is CCCC(Cl)c1cccc2ccsc12.
What is the InChIKey of 7-(1-chlorobutyl)-1-benzothiophene?
The InChIKey is ACPMJVSBRJMSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClS/c1-2-4-11(13)10-6-3-5-9-7-8-14-12(9)10/h3,5-8,11H,2,4H2,1H3.
What are the key properties of 7-(1-chlorobutyl)-1-benzothiophene?
7-(1-chlorobutyl)-1-benzothiophene has a molecular weight of 224.76 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chlorobutyl)-1-benzothiophene is sourced from PubChem (CID 126973958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).