2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine

C11H12ClNO2S — CID 117194411

IUPAC2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
SMILESCNCCC1=Cc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C11H12ClNO2S/c1-13-6-5-8-7-9-10(12)3-2-4-11(9)16(8,14)15/h2-4,7,13H,5-6H2,1H3
InChIKeyXHUPBQUDOOQNNC-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.08
Rot. Bonds3

About 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine

2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine (PubChem CID 117194411) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
PubChem CID117194411
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
SMILESCNCCC1=Cc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C11H12ClNO2S/c1-13-6-5-8-7-9-10(12)3-2-4-11(9)16(8,14)15/h2-4,7,13H,5-6H2,1H3
InChIKeyXHUPBQUDOOQNNC-UHFFFAOYSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(methylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
CID 117172655
2-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117195882
2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117120188
2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196017
3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 117195887
2-(2-chloro-6-fluorophenyl)-N-methylethanamine
CID 43163676
2-(2-chlorophenyl)-1-[2-[2-(methylamino)ethyl]phenyl]ethanone
CID 116613287
2-(2-chloro-6-methoxyphenyl)-N-methylethanamine
CID 84669164
N'-(2,6-dichlorophenyl)-N-methylethane-1,2-diamine
CID 12666307
1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-2-methylpropan-2-ol
CID 117120232
1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine
CID 117120144
2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine
CID 117172634

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine (CID 117194411) is 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine is CNCCC1=Cc2c(Cl)cccc2S1(=O)=O.
What is the InChIKey of 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine?
The InChIKey is XHUPBQUDOOQNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-13-6-5-8-7-9-10(12)3-2-4-11(9)16(8,14)15/h2-4,7,13H,5-6H2,1H3.
What are the key properties of 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine?
2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine has a molecular weight of 257.74 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 117194411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).