5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide

C13H9ClO2S3 — CID 2822511

IUPAC5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(CSc2cccs2)c2cc(Cl)ccc21
InChIInChI=1S/C13H9ClO2S3/c14-10-3-4-12-11(6-10)9(8-19(12,15)16)7-18-13-2-1-5-17-13/h1-6,8H,7H2
InChIKeyPLAIFCKTAQKYRX-UHFFFAOYSA-N
MW328.87 g/mol
LogP4.32
Rot. Bonds3

About 5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide

5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 2822511) has the molecular formula C13H9ClO2S3 and a molecular weight of 328.87 g/mol. Its IUPAC name is 5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
PubChem CID2822511
Molecular FormulaC13H9ClO2S3
Molecular Weight328.87 g/mol
Exact Mass327.95
IUPAC Name5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(CSc2cccs2)c2cc(Cl)ccc21
InChIInChI=1S/C13H9ClO2S3/c14-10-3-4-12-11(6-10)9(8-19(12,15)16)7-18-13-2-1-5-17-13/h1-6,8H,7H2
InChIKeyPLAIFCKTAQKYRX-UHFFFAOYSA-N
XLogP4.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide (CID 2822511) is 5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide is O=S1(=O)C=C(CSc2cccs2)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is PLAIFCKTAQKYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO2S3/c14-10-3-4-12-11(6-10)9(8-19(12,15)16)7-18-13-2-1-5-17-13/h1-6,8H,7H2.
What are the key properties of 5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 328.87 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(thiophen-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 2822511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).