5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene

C11H12O2S2 — CID 117185057

IUPAC5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene
SMILESCc1ccc2scc(CS(C)(=O)=O)c2c1
InChIInChI=1S/C11H12O2S2/c1-8-3-4-11-10(5-8)9(6-14-11)7-15(2,12)13/h3-6H,7H2,1-2H3
InChIKeyLVTVFSGBFBRIKK-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.75
Rot. Bonds2

About 5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene

5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene (PubChem CID 117185057) has the molecular formula C11H12O2S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene.

Molecular Properties

Compound Name5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene
PubChem CID117185057
Molecular FormulaC11H12O2S2
Molecular Weight240.35 g/mol
Exact Mass240.03
IUPAC Name5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene
SMILESCc1ccc2scc(CS(C)(=O)=O)c2c1
InChIInChI=1S/C11H12O2S2/c1-8-3-4-11-10(5-8)9(6-14-11)7-15(2,12)13/h3-6H,7H2,1-2H3
InChIKeyLVTVFSGBFBRIKK-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene
CID 117185080
2-(5-methyl-1-benzothiophen-3-yl)acetonitrile
CID 738617
6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene
CID 117185600
2-(5-methyl-1-benzothiophen-3-yl)-1-phenylethanone
CID 14288885
1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane
CID 117185053
3-ethyl-6-methyl-1-benzothiophene
CID 142026591
5-methyl-1-benzothiophene-3-thiol
CID 142071872
N-[(5-methyl-1-benzothiophen-3-yl)methyl]cyclobutanamine
CID 117185049
3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene
CID 117185073
4-[(5-methyl-1-benzothiophen-3-yl)methyl]morpholine
CID 117185055
6-methyl-3-(methylsulfonylmethyl)-1-benzofuran
CID 117185515
3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine
CID 117178064

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene?
The IUPAC name of 5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene (CID 117185057) is 5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene.
What is the SMILES notation for 5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene?
The canonical SMILES for 5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene is Cc1ccc2scc(CS(C)(=O)=O)c2c1.
What is the InChIKey of 5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene?
The InChIKey is LVTVFSGBFBRIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S2/c1-8-3-4-11-10(5-8)9(6-14-11)7-15(2,12)13/h3-6H,7H2,1-2H3.
What are the key properties of 5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene?
5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene has a molecular weight of 240.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene is sourced from PubChem (CID 117185057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).