2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene

C17H17BrS — CID 79227797

IUPAC2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene
SMILESBrC(CCC1Cc2ccccc2S1)c1ccccc1
InChIInChI=1S/C17H17BrS/c18-16(13-6-2-1-3-7-13)11-10-15-12-14-8-4-5-9-17(14)19-15/h1-9,15-16H,10-12H2
InChIKeyUMZRHDIQHVEECI-UHFFFAOYSA-N
MW333.29 g/mol
LogP5.62
Rot. Bonds4

About 2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene

2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene (PubChem CID 79227797) has the molecular formula C17H17BrS and a molecular weight of 333.29 g/mol. Its IUPAC name is 2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene
PubChem CID79227797
Molecular FormulaC17H17BrS
Molecular Weight333.29 g/mol
Exact Mass332.02
IUPAC Name2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene
SMILESBrC(CCC1Cc2ccccc2S1)c1ccccc1
InChIInChI=1S/C17H17BrS/c18-16(13-6-2-1-3-7-13)11-10-15-12-14-8-4-5-9-17(14)19-15/h1-9,15-16H,10-12H2
InChIKeyUMZRHDIQHVEECI-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.29
LogP ≤ 55.62
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

3-(2,3-dihydro-1-benzothiophen-2-yl)-N-methyl-1-phenylpropan-1-amine
CID 79227438
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756
4-(2,3-dihydro-1-benzothiophen-2-yl)-N-ethyl-2-methylbutan-1-amine
CID 79224568
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
4-(2,3-dihydro-1-benzothiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 79224662
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
(1-bromo-3-cyclopropylpropyl)benzene
CID 64508118
2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
CID 79224341
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
CID 83188006
4-(2,3-dihydro-1-benzothiophen-2-yl)-N-methylbutan-1-amine
CID 79224330
2-(4-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-2-yl)propan-1-ol
CID 79438467
2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
CID 79404000

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene (CID 79227797) is 2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene is BrC(CCC1Cc2ccccc2S1)c1ccccc1.
What is the InChIKey of 2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene?
The InChIKey is UMZRHDIQHVEECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrS/c18-16(13-6-2-1-3-7-13)11-10-15-12-14-8-4-5-9-17(14)19-15/h1-9,15-16H,10-12H2.
What are the key properties of 2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene?
2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene has a molecular weight of 333.29 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79227797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).