[2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine

C11H13NO4S2 — CID 117172472

IUPAC[2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine
SMILESCS(=O)(=O)CC1=Cc2c(CN)cccc2S1(=O)=O
InChIInChI=1S/C11H13NO4S2/c1-17(13,14)7-9-5-10-8(6-12)3-2-4-11(10)18(9,15)16/h2-5H,6-7,12H2,1H3
InChIKeyQREZAHMUNBIQPQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.32
Rot. Bonds3

About [2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine

[2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine (PubChem CID 117172472) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine.

Molecular Properties

Compound Name[2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine
PubChem CID117172472
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name[2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine
SMILESCS(=O)(=O)CC1=Cc2c(CN)cccc2S1(=O)=O
InChIInChI=1S/C11H13NO4S2/c1-17(13,14)7-9-5-10-8(6-12)3-2-4-11(10)18(9,15)16/h2-5H,6-7,12H2,1H3
InChIKeyQREZAHMUNBIQPQ-UHFFFAOYSA-N
XLogP0.32
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine?
The IUPAC name of [2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine (CID 117172472) is [2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine.
What is the SMILES notation for [2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine?
The canonical SMILES for [2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine is CS(=O)(=O)CC1=Cc2c(CN)cccc2S1(=O)=O.
What is the InChIKey of [2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine?
The InChIKey is QREZAHMUNBIQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-17(13,14)7-9-5-10-8(6-12)3-2-4-11(10)18(9,15)16/h2-5H,6-7,12H2,1H3.
What are the key properties of [2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine?
[2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine has a molecular weight of 287.36 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine is sourced from PubChem (CID 117172472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).