5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide

C13H16O2S2 — CID 117185046

IUPAC5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCc1ccc2c(c1)C(CSC(C)C)=CS2(=O)=O
InChIInChI=1S/C13H16O2S2/c1-9(2)16-7-11-8-17(14,15)13-5-4-10(3)6-12(11)13/h4-6,8-9H,7H2,1-3H3
InChIKeyGMJRJXPAURDRBN-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.26
Rot. Bonds3

About 5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide

5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117185046) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117185046
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCc1ccc2c(c1)C(CSC(C)C)=CS2(=O)=O
InChIInChI=1S/C13H16O2S2/c1-9(2)16-7-11-8-17(14,15)13-5-4-10(3)6-12(11)13/h4-6,8-9H,7H2,1-3H3
InChIKeyGMJRJXPAURDRBN-UHFFFAOYSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide (CID 117185046) is 5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide is Cc1ccc2c(c1)C(CSC(C)C)=CS2(=O)=O.
What is the InChIKey of 5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is GMJRJXPAURDRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c1-9(2)16-7-11-8-17(14,15)13-5-4-10(3)6-12(11)13/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide?
5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 268.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117185046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).