3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

C16H14ClFO2S — CID 79432876

IUPAC3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(C(CCl)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C16H14ClFO2S/c17-9-14(11-5-7-12(18)8-6-11)15-10-21(19,20)16-4-2-1-3-13(15)16/h1-8,14-15H,9-10H2
InChIKeyGENYVNMTDVAIHL-UHFFFAOYSA-N
MW324.80 g/mol
LogP3.72
Rot. Bonds3

About 3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 79432876) has the molecular formula C16H14ClFO2S and a molecular weight of 324.80 g/mol. Its IUPAC name is 3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID79432876
Molecular FormulaC16H14ClFO2S
Molecular Weight324.80 g/mol
Exact Mass324.04
IUPAC Name3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(C(CCl)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C16H14ClFO2S/c17-9-14(11-5-7-12(18)8-6-11)15-10-21(19,20)16-4-2-1-3-13(15)16/h1-8,14-15H,9-10H2
InChIKeyGENYVNMTDVAIHL-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 53.72
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 3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 79432876) is 3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CC(C(CCl)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is GENYVNMTDVAIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO2S/c17-9-14(11-5-7-12(18)8-6-11)15-10-21(19,20)16-4-2-1-3-13(15)16/h1-8,14-15H,9-10H2.
What are the key properties of 3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 324.80 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-1-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 79432876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).