[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol

C10H11NO3S — CID 117170557

IUPAC[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol
SMILESNCc1cccc2c1C(CO)=CS2(=O)=O
InChIInChI=1S/C10H11NO3S/c11-4-7-2-1-3-9-10(7)8(5-12)6-15(9,13)14/h1-3,6,12H,4-5,11H2
InChIKeyNGZLBEYBNFISKO-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.27
Rot. Bonds2

About [4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol

[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol (PubChem CID 117170557) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is [4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol.

Molecular Properties

Compound Name[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol
PubChem CID117170557
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol
SMILESNCc1cccc2c1C(CO)=CS2(=O)=O
InChIInChI=1S/C10H11NO3S/c11-4-7-2-1-3-9-10(7)8(5-12)6-15(9,13)14/h1-3,6,12H,4-5,11H2
InChIKeyNGZLBEYBNFISKO-UHFFFAOYSA-N
XLogP0.27
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117119437
2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117119387
3-[(2-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170648
2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
CID 117194808
3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117119514
3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117194969
4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117184468
[3-(aminomethyl)-2-(hydroxymethyl)phenyl]methanol;hydrochloride
CID 170914048
[3-(aminomethyl)-2-methylphenyl]methanol
CID 45091737
3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170664
N-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methyl]propan-2-amine
CID 117181222
3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol
CID 117181212

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol?
The IUPAC name of [4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol (CID 117170557) is [4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol.
What is the SMILES notation for [4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol?
The canonical SMILES for [4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol is NCc1cccc2c1C(CO)=CS2(=O)=O.
What is the InChIKey of [4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol?
The InChIKey is NGZLBEYBNFISKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c11-4-7-2-1-3-9-10(7)8(5-12)6-15(9,13)14/h1-3,6,12H,4-5,11H2.
What are the key properties of [4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol?
[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol has a molecular weight of 225.27 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol is sourced from PubChem (CID 117170557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).