5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol

C10H11NOS2 — CID 122391198

IUPAC5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol
SMILESCSc1scc2ccc(CN)c(O)c12
InChIInChI=1S/C10H11NOS2/c1-13-10-8-7(5-14-10)3-2-6(4-11)9(8)12/h2-3,5,12H,4,11H2,1H3
InChIKeyWAYRPHQJFUCOTK-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.79
Rot. Bonds2

About 5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol

5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol (PubChem CID 122391198) has the molecular formula C10H11NOS2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol.

Molecular Properties

Compound Name5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol
PubChem CID122391198
Molecular FormulaC10H11NOS2
Molecular Weight225.34 g/mol
Exact Mass225.03
IUPAC Name5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol
SMILESCSc1scc2ccc(CN)c(O)c12
InChIInChI=1S/C10H11NOS2/c1-13-10-8-7(5-14-10)3-2-6(4-11)9(8)12/h2-3,5,12H,4,11H2,1H3
InChIKeyWAYRPHQJFUCOTK-UHFFFAOYSA-N
XLogP2.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol?
The IUPAC name of 5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol (CID 122391198) is 5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol.
What is the SMILES notation for 5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol?
The canonical SMILES for 5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol is CSc1scc2ccc(CN)c(O)c12.
What is the InChIKey of 5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol?
The InChIKey is WAYRPHQJFUCOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS2/c1-13-10-8-7(5-14-10)3-2-6(4-11)9(8)12/h2-3,5,12H,4,11H2,1H3.
What are the key properties of 5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol?
5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol has a molecular weight of 225.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-methylsulfanyl-2-benzothiophen-4-ol is sourced from PubChem (CID 122391198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).