3-(4-chlorobutyl)-1-benzothiophene

C12H13ClS — CID 64513988

IUPAC3-(4-chlorobutyl)-1-benzothiophene
SMILESClCCCCc1csc2ccccc12
InChIInChI=1S/C12H13ClS/c13-8-4-3-5-10-9-14-12-7-2-1-6-11(10)12/h1-2,6-7,9H,3-5,8H2
InChIKeyXPKWNOCIHIJLFZ-UHFFFAOYSA-N
MW224.76 g/mol
LogP4.46
Rot. Bonds4

About 3-(4-chlorobutyl)-1-benzothiophene

3-(4-chlorobutyl)-1-benzothiophene (PubChem CID 64513988) has the molecular formula C12H13ClS and a molecular weight of 224.76 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(4-chlorobutyl)-1-benzothiophene
PubChem CID64513988
Molecular FormulaC12H13ClS
Molecular Weight224.76 g/mol
Exact Mass224.04
IUPAC Name3-(4-chlorobutyl)-1-benzothiophene
SMILESClCCCCc1csc2ccccc12
InChIInChI=1S/C12H13ClS/c13-8-4-3-5-10-9-14-12-7-2-1-6-11(10)12/h1-2,6-7,9H,3-5,8H2
InChIKeyXPKWNOCIHIJLFZ-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.76
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(1-benzothiophen-3-yl)pentan-2-ol
CID 64516739
6-(1-benzothiophen-3-yl)-N-propan-2-ylhexan-1-amine
CID 65308616
N-[6-(1-benzothiophen-3-yl)hexyl]cyclopropanamine
CID 65308766
N-[5-(1-benzothiophen-3-yl)pentyl]cyclopropanamine
CID 65300642
3-(4-bromoheptyl)-1-benzothiophene
CID 64507607
4-(1-benzothiophen-3-yl)-1-cyclopropylbutan-1-amine
CID 64505583
N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine
CID 114148978
CID 119080104
CID 119080104
5-(1-benzothiophen-3-yl)-1-(1,3-thiazol-2-yl)pentane-2-thione
CID 58171079
5-(1-benzothiophen-3-yl)-N-propylpentan-2-amine
CID 64503792
3-(3-chloro-2-phenylpropyl)-1-benzothiophene
CID 66033225
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-1-benzothiophene?
The IUPAC name of 3-(4-chlorobutyl)-1-benzothiophene (CID 64513988) is 3-(4-chlorobutyl)-1-benzothiophene.
What is the SMILES notation for 3-(4-chlorobutyl)-1-benzothiophene?
The canonical SMILES for 3-(4-chlorobutyl)-1-benzothiophene is ClCCCCc1csc2ccccc12.
What is the InChIKey of 3-(4-chlorobutyl)-1-benzothiophene?
The InChIKey is XPKWNOCIHIJLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClS/c13-8-4-3-5-10-9-14-12-7-2-1-6-11(10)12/h1-2,6-7,9H,3-5,8H2.
What are the key properties of 3-(4-chlorobutyl)-1-benzothiophene?
3-(4-chlorobutyl)-1-benzothiophene has a molecular weight of 224.76 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-1-benzothiophene is sourced from PubChem (CID 64513988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).