[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol

C10H11NO2S2 — CID 117179516

IUPAC[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol
SMILESNCc1ccc2c(c1)S(=O)(=O)C(CS)=C2
InChIInChI=1S/C10H11NO2S2/c11-5-7-1-2-8-4-9(6-14)15(12,13)10(8)3-7/h1-4,14H,5-6,11H2
InChIKeyPGACDKAMRCEOSQ-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.20
Rot. Bonds2

About [6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol

[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol (PubChem CID 117179516) has the molecular formula C10H11NO2S2 and a molecular weight of 241.34 g/mol. Its IUPAC name is [6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol.

Molecular Properties

Compound Name[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol
PubChem CID117179516
Molecular FormulaC10H11NO2S2
Molecular Weight241.34 g/mol
Exact Mass241.02
IUPAC Name[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol
SMILESNCc1ccc2c(c1)S(=O)(=O)C(CS)=C2
InChIInChI=1S/C10H11NO2S2/c11-5-7-1-2-8-4-9(6-14)15(12,13)10(8)3-7/h1-4,14H,5-6,11H2
InChIKeyPGACDKAMRCEOSQ-UHFFFAOYSA-N
XLogP1.20
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine
CID 117179510
[1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine
CID 117179495
(1,1-dioxo-1-benzothiophen-2-yl)methanethiol
CID 117172669
[2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
CID 117176086
[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine
CID 117176065
[4-(aminomethyl)-2-methylphenyl]methanethiol
CID 145486508
[3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
CID 117174404
[6-(aminomethyl)naphthalen-2-yl]methanamine
CID 67748708
3H-inden-5-ylmethanamine
CID 18726918
2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol
CID 42604470
N-[5-(aminomethyl)-2-methylphenyl]-2-methyl-1,1-dioxothieno[2,3-g]quinolin-8-amine
CID 156566120
6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 12921368

Frequently Asked Questions

What is the IUPAC name of [6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol?
The IUPAC name of [6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol (CID 117179516) is [6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol.
What is the SMILES notation for [6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol?
The canonical SMILES for [6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol is NCc1ccc2c(c1)S(=O)(=O)C(CS)=C2.
What is the InChIKey of [6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol?
The InChIKey is PGACDKAMRCEOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S2/c11-5-7-1-2-8-4-9(6-14)15(12,13)10(8)3-7/h1-4,14H,5-6,11H2.
What are the key properties of [6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol?
[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol has a molecular weight of 241.34 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol is sourced from PubChem (CID 117179516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).