5-isocyanothiophene-2-carbaldehyde

C6H3NOS — CID 58018453

IUPAC5-isocyanothiophene-2-carbaldehyde
SMILES[C-]#[N+]c1ccc(C=O)s1
InChIInChI=1S/C6H3NOS/c1-7-6-3-2-5(4-8)9-6/h2-4H
InChIKeyZGKPGQMESPOMQG-UHFFFAOYSA-N
MW137.16 g/mol
LogP2.11
Rot. Bonds1

About 5-isocyanothiophene-2-carbaldehyde

5-isocyanothiophene-2-carbaldehyde (PubChem CID 58018453) has the molecular formula C6H3NOS and a molecular weight of 137.16 g/mol. Its IUPAC name is 5-isocyanothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-isocyanothiophene-2-carbaldehyde
PubChem CID58018453
Molecular FormulaC6H3NOS
Molecular Weight137.16 g/mol
Exact Mass136.99
IUPAC Name5-isocyanothiophene-2-carbaldehyde
SMILES[C-]#[N+]c1ccc(C=O)s1
InChIInChI=1S/C6H3NOS/c1-7-6-3-2-5(4-8)9-6/h2-4H
InChIKeyZGKPGQMESPOMQG-UHFFFAOYSA-N
XLogP2.11
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyanothiophene-2-carbaldehyde?
The IUPAC name of 5-isocyanothiophene-2-carbaldehyde (CID 58018453) is 5-isocyanothiophene-2-carbaldehyde.
What is the SMILES notation for 5-isocyanothiophene-2-carbaldehyde?
The canonical SMILES for 5-isocyanothiophene-2-carbaldehyde is [C-]#[N+]c1ccc(C=O)s1.
What is the InChIKey of 5-isocyanothiophene-2-carbaldehyde?
The InChIKey is ZGKPGQMESPOMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NOS/c1-7-6-3-2-5(4-8)9-6/h2-4H.
What are the key properties of 5-isocyanothiophene-2-carbaldehyde?
5-isocyanothiophene-2-carbaldehyde has a molecular weight of 137.16 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanothiophene-2-carbaldehyde is sourced from PubChem (CID 58018453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).