3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene

C17H14Cl2O2S3 — CID 2812365

IUPAC3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene
SMILESO=S(=O)(CCSCc1csc2ccccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2O2S3/c18-13-5-6-17(15(19)9-13)24(20,21)8-7-22-10-12-11-23-16-4-2-1-3-14(12)16/h1-6,9,11H,7-8,10H2
InChIKeyHUOOSGIEENAPCE-UHFFFAOYSA-N
MW417.40 g/mol
LogP5.92
Rot. Bonds6

About 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene

3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene (PubChem CID 2812365) has the molecular formula C17H14Cl2O2S3 and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene
PubChem CID2812365
Molecular FormulaC17H14Cl2O2S3
Molecular Weight417.40 g/mol
Exact Mass415.95
IUPAC Name3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene
SMILESO=S(=O)(CCSCc1csc2ccccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2O2S3/c18-13-5-6-17(15(19)9-13)24(20,21)8-7-22-10-12-11-23-16-4-2-1-3-14(12)16/h1-6,9,11H,7-8,10H2
InChIKeyHUOOSGIEENAPCE-UHFFFAOYSA-N
XLogP5.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.40
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene (CID 2812365) is 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene is O=S(=O)(CCSCc1csc2ccccc12)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene?
The InChIKey is HUOOSGIEENAPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O2S3/c18-13-5-6-17(15(19)9-13)24(20,21)8-7-22-10-12-11-23-16-4-2-1-3-14(12)16/h1-6,9,11H,7-8,10H2.
What are the key properties of 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene?
3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene has a molecular weight of 417.40 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)sulfonylethylsulfanylmethyl]-1-benzothiophene is sourced from PubChem (CID 2812365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).