3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol

C12H15NO3S — CID 117194969

IUPAC3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol
SMILESCNC(C)CC1=CS(=O)(=O)c2cccc(O)c21
InChIInChI=1S/C12H15NO3S/c1-8(13-2)6-9-7-17(15,16)11-5-3-4-10(14)12(9)11/h3-5,7-8,13-14H,6H2,1-2H3
InChIKeyKWSGZFYEBCJAIU-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.52
Rot. Bonds3

About 3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol

3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol (PubChem CID 117194969) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol
PubChem CID117194969
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol
SMILESCNC(C)CC1=CS(=O)(=O)c2cccc(O)c21
InChIInChI=1S/C12H15NO3S/c1-8(13-2)6-9-7-17(15,16)11-5-3-4-10(14)12(9)11/h3-5,7-8,13-14H,6H2,1-2H3
InChIKeyKWSGZFYEBCJAIU-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117119514
1-(6-bromo-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-2-amine
CID 117196246
3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170648
3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170664
N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
CID 117184485
4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117184468
1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117194304
2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117119387
N-methyl-1-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propan-2-amine
CID 117203096
[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol
CID 117170557
2-methyl-6-[2-(methylamino)propyl]phenol
CID 14265623
2-chloro-6-[2-(methylamino)propyl]phenol
CID 84733707

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol?
The IUPAC name of 3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol (CID 117194969) is 3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol.
What is the SMILES notation for 3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol?
The canonical SMILES for 3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol is CNC(C)CC1=CS(=O)(=O)c2cccc(O)c21.
What is the InChIKey of 3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol?
The InChIKey is KWSGZFYEBCJAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-8(13-2)6-9-7-17(15,16)11-5-3-4-10(14)12(9)11/h3-5,7-8,13-14H,6H2,1-2H3.
What are the key properties of 3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol?
3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol has a molecular weight of 253.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol is sourced from PubChem (CID 117194969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).