3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C16H15ClO2S — CID 66033894

IUPAC3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(C(CCl)c2ccccc2)c2ccccc21
InChIInChI=1S/C16H15ClO2S/c17-10-14(12-6-2-1-3-7-12)15-11-20(18,19)16-9-5-4-8-13(15)16/h1-9,14-15H,10-11H2
InChIKeyOBJCTXMQPFSOOF-UHFFFAOYSA-N
MW306.81 g/mol
LogP3.58
Rot. Bonds3

About 3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 66033894) has the molecular formula C16H15ClO2S and a molecular weight of 306.81 g/mol. Its IUPAC name is 3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID66033894
Molecular FormulaC16H15ClO2S
Molecular Weight306.81 g/mol
Exact Mass306.05
IUPAC Name3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(C(CCl)c2ccccc2)c2ccccc21
InChIInChI=1S/C16H15ClO2S/c17-10-14(12-6-2-1-3-7-12)15-11-20(18,19)16-9-5-4-8-13(15)16/h1-9,14-15H,10-11H2
InChIKeyOBJCTXMQPFSOOF-UHFFFAOYSA-N
XLogP3.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 53.58
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-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 66033894) is 3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CC(C(CCl)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is OBJCTXMQPFSOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2S/c17-10-14(12-6-2-1-3-7-12)15-11-20(18,19)16-9-5-4-8-13(15)16/h1-9,14-15H,10-11H2.
What are the key properties of 3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-(2-chloro-1-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 306.81 g/mol, XLogP of 3.58, 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-phenylethyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 66033894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).