3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide

C14H17NO2S2 — CID 769736

IUPAC3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(SCCN2CCCC2)c2ccccc21
InChIInChI=1S/C14H17NO2S2/c16-19(17)11-13(12-5-1-2-6-14(12)19)18-10-9-15-7-3-4-8-15/h1-2,5-6,11H,3-4,7-10H2
InChIKeyGJZSNXLJROOMEP-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.60
Rot. Bonds4

About 3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide

3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide (PubChem CID 769736) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide
PubChem CID769736
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(SCCN2CCCC2)c2ccccc21
InChIInChI=1S/C14H17NO2S2/c16-19(17)11-13(12-5-1-2-6-14(12)19)18-10-9-15-7-3-4-8-15/h1-2,5-6,11H,3-4,7-10H2
InChIKeyGJZSNXLJROOMEP-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide (CID 769736) is 3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide is O=S1(=O)C=C(SCCN2CCCC2)c2ccccc21.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is GJZSNXLJROOMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c16-19(17)11-13(12-5-1-2-6-14(12)19)18-10-9-15-7-3-4-8-15/h1-2,5-6,11H,3-4,7-10H2.
What are the key properties of 3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide?
3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 295.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylethylsulfanyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 769736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).