7-(3-chloropropyl)-1-benzothiophene

C11H11ClS — CID 81146584

IUPAC7-(3-chloropropyl)-1-benzothiophene
SMILESClCCCc1cccc2ccsc12
InChIInChI=1S/C11H11ClS/c12-7-2-5-9-3-1-4-10-6-8-13-11(9)10/h1,3-4,6,8H,2,5,7H2
InChIKeyKUSWFZOAMQDXPT-UHFFFAOYSA-N
MW210.73 g/mol
LogP4.07
Rot. Bonds3

About 7-(3-chloropropyl)-1-benzothiophene

7-(3-chloropropyl)-1-benzothiophene (PubChem CID 81146584) has the molecular formula C11H11ClS and a molecular weight of 210.73 g/mol. Its IUPAC name is 7-(3-chloropropyl)-1-benzothiophene.

Molecular Properties

Compound Name7-(3-chloropropyl)-1-benzothiophene
PubChem CID81146584
Molecular FormulaC11H11ClS
Molecular Weight210.73 g/mol
Exact Mass210.03
IUPAC Name7-(3-chloropropyl)-1-benzothiophene
SMILESClCCCc1cccc2ccsc12
InChIInChI=1S/C11H11ClS/c12-7-2-5-9-3-1-4-10-6-8-13-11(9)10/h1,3-4,6,8H,2,5,7H2
InChIKeyKUSWFZOAMQDXPT-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.73
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloropropyl)-1-benzothiophene?
The IUPAC name of 7-(3-chloropropyl)-1-benzothiophene (CID 81146584) is 7-(3-chloropropyl)-1-benzothiophene.
What is the SMILES notation for 7-(3-chloropropyl)-1-benzothiophene?
The canonical SMILES for 7-(3-chloropropyl)-1-benzothiophene is ClCCCc1cccc2ccsc12.
What is the InChIKey of 7-(3-chloropropyl)-1-benzothiophene?
The InChIKey is KUSWFZOAMQDXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClS/c12-7-2-5-9-3-1-4-10-6-8-13-11(9)10/h1,3-4,6,8H,2,5,7H2.
What are the key properties of 7-(3-chloropropyl)-1-benzothiophene?
7-(3-chloropropyl)-1-benzothiophene has a molecular weight of 210.73 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloropropyl)-1-benzothiophene is sourced from PubChem (CID 81146584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).