3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene

C18H17ClS — CID 79437262

IUPAC3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene
SMILESCc1ccc(C(CCl)Cc2csc3ccccc23)cc1
InChIInChI=1S/C18H17ClS/c1-13-6-8-14(9-7-13)15(11-19)10-16-12-20-18-5-3-2-4-17(16)18/h2-9,12,15H,10-11H2,1H3
InChIKeyCSXILMOZHJDKMH-UHFFFAOYSA-N
MW300.85 g/mol
LogP5.77
Rot. Bonds4

About 3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene

3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene (PubChem CID 79437262) has the molecular formula C18H17ClS and a molecular weight of 300.85 g/mol. Its IUPAC name is 3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene
PubChem CID79437262
Molecular FormulaC18H17ClS
Molecular Weight300.85 g/mol
Exact Mass300.07
IUPAC Name3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene
SMILESCc1ccc(C(CCl)Cc2csc3ccccc23)cc1
InChIInChI=1S/C18H17ClS/c1-13-6-8-14(9-7-13)15(11-19)10-16-12-20-18-5-3-2-4-17(16)18/h2-9,12,15H,10-11H2,1H3
InChIKeyCSXILMOZHJDKMH-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.85
LogP ≤ 55.77
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-phenylpropyl)-1-benzothiophene
CID 66033225
2-(1-benzothiophen-3-yl)-1-(4-methylphenyl)ethanol
CID 63736721
3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene
CID 79434965
3-(1-benzothiophen-3-yl)-2-phenylpropan-1-amine
CID 65429469
3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene
CID 79434071
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
3-(1-benzothiophen-3-yl)-N,2-dimethylpropan-1-amine
CID 63739036
2-(1-benzothiophen-3-yl)-1-phenylethanamine
CID 62720010
2-(1-benzothiophen-3-yl)-1-(4-chloro-3-methylphenyl)-N-methylethanamine
CID 115823976
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
1-benzothiophen-3-yl-(4-methylphenyl)methanol
CID 61088943
3-(2-methyl-3-phenylpropyl)-1-benzothiophene
CID 4715035

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene?
The IUPAC name of 3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene (CID 79437262) is 3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene.
What is the SMILES notation for 3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene?
The canonical SMILES for 3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene is Cc1ccc(C(CCl)Cc2csc3ccccc23)cc1.
What is the InChIKey of 3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene?
The InChIKey is CSXILMOZHJDKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClS/c1-13-6-8-14(9-7-13)15(11-19)10-16-12-20-18-5-3-2-4-17(16)18/h2-9,12,15H,10-11H2,1H3.
What are the key properties of 3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene?
3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene has a molecular weight of 300.85 g/mol, XLogP of 5.77, 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-(4-methylphenyl)propyl]-1-benzothiophene is sourced from PubChem (CID 79437262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).