3-aminosulfanyl-1H-indole-2-carbaldehyde

C9H8N2OS — CID 10465176

IUPAC3-aminosulfanyl-1H-indole-2-carbaldehyde
SMILESNSc1c(C=O)[nH]c2ccccc12
InChIInChI=1S/C9H8N2OS/c10-13-9-6-3-1-2-4-7(6)11-8(9)5-12/h1-5,11H,10H2
InChIKeyWWABYSPUGXIOER-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.95
Rot. Bonds2

About 3-aminosulfanyl-1H-indole-2-carbaldehyde

3-aminosulfanyl-1H-indole-2-carbaldehyde (PubChem CID 10465176) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-aminosulfanyl-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Name3-aminosulfanyl-1H-indole-2-carbaldehyde
PubChem CID10465176
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name3-aminosulfanyl-1H-indole-2-carbaldehyde
SMILESNSc1c(C=O)[nH]c2ccccc12
InChIInChI=1S/C9H8N2OS/c10-13-9-6-3-1-2-4-7(6)11-8(9)5-12/h1-5,11H,10H2
InChIKeyWWABYSPUGXIOER-UHFFFAOYSA-N
XLogP1.95
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminosulfanyl-1H-indole-2-carbaldehyde?
The IUPAC name of 3-aminosulfanyl-1H-indole-2-carbaldehyde (CID 10465176) is 3-aminosulfanyl-1H-indole-2-carbaldehyde.
What is the SMILES notation for 3-aminosulfanyl-1H-indole-2-carbaldehyde?
The canonical SMILES for 3-aminosulfanyl-1H-indole-2-carbaldehyde is NSc1c(C=O)[nH]c2ccccc12.
What is the InChIKey of 3-aminosulfanyl-1H-indole-2-carbaldehyde?
The InChIKey is WWABYSPUGXIOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c10-13-9-6-3-1-2-4-7(6)11-8(9)5-12/h1-5,11H,10H2.
What are the key properties of 3-aminosulfanyl-1H-indole-2-carbaldehyde?
3-aminosulfanyl-1H-indole-2-carbaldehyde has a molecular weight of 192.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminosulfanyl-1H-indole-2-carbaldehyde is sourced from PubChem (CID 10465176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).