3-(4-bromoheptyl)-1-benzothiophene

C15H19BrS — CID 64507607

IUPAC3-(4-bromoheptyl)-1-benzothiophene
SMILESCCCC(Br)CCCc1csc2ccccc12
InChIInChI=1S/C15H19BrS/c1-2-6-13(16)8-5-7-12-11-17-15-10-4-3-9-14(12)15/h3-4,9-11,13H,2,5-8H2,1H3
InChIKeyQKSLGURCRNJXSK-UHFFFAOYSA-N
MW311.29 g/mol
LogP5.79
Rot. Bonds6

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

3-(4-bromoheptyl)-1-benzothiophene (PubChem CID 64507607) has the molecular formula C15H19BrS and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-(4-bromoheptyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(4-bromoheptyl)-1-benzothiophene
PubChem CID64507607
Molecular FormulaC15H19BrS
Molecular Weight311.29 g/mol
Exact Mass310.04
IUPAC Name3-(4-bromoheptyl)-1-benzothiophene
SMILESCCCC(Br)CCCc1csc2ccccc12
InChIInChI=1S/C15H19BrS/c1-2-6-13(16)8-5-7-12-11-17-15-10-4-3-9-14(12)15/h3-4,9-11,13H,2,5-8H2,1H3
InChIKeyQKSLGURCRNJXSK-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.29
LogP ≤ 55.79
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

5-(1-benzothiophen-3-yl)pentan-2-ol
CID 64516739
1-(1-benzothiophen-3-yl)-N-methylhexan-3-amine
CID 63737912
5-(1-benzothiophen-3-yl)-N-propylpentan-2-amine
CID 64503792
4-(1-benzothiophen-3-yl)-1-cyclopropylbutan-1-amine
CID 64505583
3-(4-chlorobutyl)-1-benzothiophene
CID 64513988
1-(1-benzothiophen-3-yl)-3-propylhexan-2-one
CID 114965645
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
6-(1-benzothiophen-3-yl)-N-propan-2-ylhexan-1-amine
CID 65308616
1-(1-benzothiophen-3-yl)heptan-2-amine
CID 115823990
N-(1-benzothiophen-3-ylmethyl)hexan-3-amine
CID 62698113
5-(1-benzothiophen-3-yl)-3-methylpentan-1-amine
CID 65300535
1-(1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-3-amine
CID 63738446

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoheptyl)-1-benzothiophene?
The IUPAC name of 3-(4-bromoheptyl)-1-benzothiophene (CID 64507607) is 3-(4-bromoheptyl)-1-benzothiophene.
What is the SMILES notation for 3-(4-bromoheptyl)-1-benzothiophene?
The canonical SMILES for 3-(4-bromoheptyl)-1-benzothiophene is CCCC(Br)CCCc1csc2ccccc12.
What is the InChIKey of 3-(4-bromoheptyl)-1-benzothiophene?
The InChIKey is QKSLGURCRNJXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrS/c1-2-6-13(16)8-5-7-12-11-17-15-10-4-3-9-14(12)15/h3-4,9-11,13H,2,5-8H2,1H3.
What are the key properties of 3-(4-bromoheptyl)-1-benzothiophene?
3-(4-bromoheptyl)-1-benzothiophene has a molecular weight of 311.29 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoheptyl)-1-benzothiophene is sourced from PubChem (CID 64507607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).