3-(3-chloro-2-phenylpropyl)-1-benzothiophene

C17H15ClS — CID 66033225

IUPAC3-(3-chloro-2-phenylpropyl)-1-benzothiophene
SMILESClCC(Cc1csc2ccccc12)c1ccccc1
InChIInChI=1S/C17H15ClS/c18-11-14(13-6-2-1-3-7-13)10-15-12-19-17-9-5-4-8-16(15)17/h1-9,12,14H,10-11H2
InChIKeySZILNKWUOXEGJN-UHFFFAOYSA-N
MW286.83 g/mol
LogP5.47
Rot. Bonds4

About 3-(3-chloro-2-phenylpropyl)-1-benzothiophene

3-(3-chloro-2-phenylpropyl)-1-benzothiophene (PubChem CID 66033225) has the molecular formula C17H15ClS and a molecular weight of 286.83 g/mol. Its IUPAC name is 3-(3-chloro-2-phenylpropyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(3-chloro-2-phenylpropyl)-1-benzothiophene
PubChem CID66033225
Molecular FormulaC17H15ClS
Molecular Weight286.83 g/mol
Exact Mass286.06
IUPAC Name3-(3-chloro-2-phenylpropyl)-1-benzothiophene
SMILESClCC(Cc1csc2ccccc12)c1ccccc1
InChIInChI=1S/C17H15ClS/c18-11-14(13-6-2-1-3-7-13)10-15-12-19-17-9-5-4-8-16(15)17/h1-9,12,14H,10-11H2
InChIKeySZILNKWUOXEGJN-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.83
LogP ≤ 55.47
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-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene
CID 79437262
3-(1-benzothiophen-3-yl)-2-phenylpropan-1-amine
CID 65429469
2-(1-benzothiophen-3-yl)-1-phenylethanamine
CID 62720010
3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene
CID 79434965
3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene
CID 79434071
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
3-(2-methyl-3-phenylpropyl)-1-benzothiophene
CID 4715035
3-(1-benzothiophen-3-yl)-1-methoxy-1-phenylpropan-2-ol
CID 116756762
4-(1-benzothiophen-3-yl)-N-methyl-2-phenylbutan-1-amine
CID 81028431
N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine
CID 65026043
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
3-(4-chlorobutyl)-1-benzothiophene
CID 64513988

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-phenylpropyl)-1-benzothiophene?
The IUPAC name of 3-(3-chloro-2-phenylpropyl)-1-benzothiophene (CID 66033225) is 3-(3-chloro-2-phenylpropyl)-1-benzothiophene.
What is the SMILES notation for 3-(3-chloro-2-phenylpropyl)-1-benzothiophene?
The canonical SMILES for 3-(3-chloro-2-phenylpropyl)-1-benzothiophene is ClCC(Cc1csc2ccccc12)c1ccccc1.
What is the InChIKey of 3-(3-chloro-2-phenylpropyl)-1-benzothiophene?
The InChIKey is SZILNKWUOXEGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClS/c18-11-14(13-6-2-1-3-7-13)10-15-12-19-17-9-5-4-8-16(15)17/h1-9,12,14H,10-11H2.
What are the key properties of 3-(3-chloro-2-phenylpropyl)-1-benzothiophene?
3-(3-chloro-2-phenylpropyl)-1-benzothiophene has a molecular weight of 286.83 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-phenylpropyl)-1-benzothiophene is sourced from PubChem (CID 66033225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).