4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide

C10H9ClO2S2 — CID 117172655

IUPAC4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCSCC1=Cc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C10H9ClO2S2/c1-14-6-7-5-8-9(11)3-2-4-10(8)15(7,12)13/h2-5H,6H2,1H3
InChIKeyJMUIIFOTZSWSOZ-UHFFFAOYSA-N
MW260.77 g/mol
LogP2.83
Rot. Bonds2

About 4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide

4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117172655) has the molecular formula C10H9ClO2S2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117172655
Molecular FormulaC10H9ClO2S2
Molecular Weight260.77 g/mol
Exact Mass259.97
IUPAC Name4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCSCC1=Cc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C10H9ClO2S2/c1-14-6-7-5-8-9(11)3-2-4-10(8)15(7,12)13/h2-5H,6H2,1H3
InChIKeyJMUIIFOTZSWSOZ-UHFFFAOYSA-N
XLogP2.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide (CID 117172655) is 4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide is CSCC1=Cc2c(Cl)cccc2S1(=O)=O.
What is the InChIKey of 4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is JMUIIFOTZSWSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2S2/c1-14-6-7-5-8-9(11)3-2-4-10(8)15(7,12)13/h2-5H,6H2,1H3.
What are the key properties of 4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 260.77 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117172655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).