2-sulfanyl-1H-indole-3-carbaldehyde

C9H7NOS — CID 10910114

IUPAC2-sulfanyl-1H-indole-3-carbaldehyde
SMILESO=Cc1c(S)[nH]c2ccccc12
InChIInChI=1S/C9H7NOS/c11-5-7-6-3-1-2-4-8(6)10-9(7)12/h1-5,10,12H
InChIKeyITVZJCAUYSGPDZ-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.27
Rot. Bonds1

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

2-sulfanyl-1H-indole-3-carbaldehyde (PubChem CID 10910114) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-sulfanyl-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-sulfanyl-1H-indole-3-carbaldehyde
PubChem CID10910114
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name2-sulfanyl-1H-indole-3-carbaldehyde
SMILESO=Cc1c(S)[nH]c2ccccc12
InChIInChI=1S/C9H7NOS/c11-5-7-6-3-1-2-4-8(6)10-9(7)12/h1-5,10,12H
InChIKeyITVZJCAUYSGPDZ-UHFFFAOYSA-N
XLogP2.27
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-1H-indole-3-carbaldehyde?
The IUPAC name of 2-sulfanyl-1H-indole-3-carbaldehyde (CID 10910114) is 2-sulfanyl-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-sulfanyl-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-sulfanyl-1H-indole-3-carbaldehyde is O=Cc1c(S)[nH]c2ccccc12.
What is the InChIKey of 2-sulfanyl-1H-indole-3-carbaldehyde?
The InChIKey is ITVZJCAUYSGPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c11-5-7-6-3-1-2-4-8(6)10-9(7)12/h1-5,10,12H.
What are the key properties of 2-sulfanyl-1H-indole-3-carbaldehyde?
2-sulfanyl-1H-indole-3-carbaldehyde has a molecular weight of 177.23 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-1H-indole-3-carbaldehyde is sourced from PubChem (CID 10910114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).