5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide

C13H14ClNO2S — CID 117176118

IUPAC5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C(CN2CCCC2)=Cc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClNO2S/c14-11-3-4-13-10(7-11)8-12(18(13,16)17)9-15-5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2
InChIKeyCHVUBOSCRKXVDX-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.56
Rot. Bonds2

About 5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide

5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117176118) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is 5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117176118
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC Name5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C(CN2CCCC2)=Cc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClNO2S/c14-11-3-4-13-10(7-11)8-12(18(13,16)17)9-15-5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2
InChIKeyCHVUBOSCRKXVDX-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide (CID 117176118) is 5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide is O=S1(=O)C(CN2CCCC2)=Cc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is CHVUBOSCRKXVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S/c14-11-3-4-13-10(7-11)8-12(18(13,16)17)9-15-5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2.
What are the key properties of 5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide?
5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 283.78 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117176118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).