4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene

C17H14ClFOS — CID 58630675

IUPAC4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene
SMILESFc1ccc2sccc2c1O[C@H](CCCl)c1ccccc1
InChIInChI=1S/C17H14ClFOS/c18-10-8-15(12-4-2-1-3-5-12)20-17-13-9-11-21-16(13)7-6-14(17)19/h1-7,9,11,15H,8,10H2/t15-/m1/s1
InChIKeyMLGLYDANQIJDLV-OAHLLOKOSA-N
MW320.82 g/mol
LogP5.79
Rot. Bonds5

About 4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene

4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene (PubChem CID 58630675) has the molecular formula C17H14ClFOS and a molecular weight of 320.82 g/mol. Its IUPAC name is 4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene.

Molecular Properties

Compound Name4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene
PubChem CID58630675
Molecular FormulaC17H14ClFOS
Molecular Weight320.82 g/mol
Exact Mass320.04
IUPAC Name4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene
SMILESFc1ccc2sccc2c1O[C@H](CCCl)c1ccccc1
InChIInChI=1S/C17H14ClFOS/c18-10-8-15(12-4-2-1-3-5-12)20-17-13-9-11-21-16(13)7-6-14(17)19/h1-7,9,11,15H,8,10H2/t15-/m1/s1
InChIKeyMLGLYDANQIJDLV-OAHLLOKOSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene?
The IUPAC name of 4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene (CID 58630675) is 4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene.
What is the SMILES notation for 4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene?
The canonical SMILES for 4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene is Fc1ccc2sccc2c1O[C@H](CCCl)c1ccccc1.
What is the InChIKey of 4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene?
The InChIKey is MLGLYDANQIJDLV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14ClFOS/c18-10-8-15(12-4-2-1-3-5-12)20-17-13-9-11-21-16(13)7-6-14(17)19/h1-7,9,11,15H,8,10H2/t15-/m1/s1.
What are the key properties of 4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene?
4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene has a molecular weight of 320.82 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-3-chloro-1-phenylpropoxy]-5-fluoro-1-benzothiophene is sourced from PubChem (CID 58630675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).