4-isocyanothiophene-2-carbaldehyde

C6H3NOS — CID 20800797

IUPAC4-isocyanothiophene-2-carbaldehyde
SMILES[C-]#[N+]c1csc(C=O)c1
InChIInChI=1S/C6H3NOS/c1-7-5-2-6(3-8)9-4-5/h2-4H
InChIKeySGLYGZOSJJFAPQ-UHFFFAOYSA-N
MW137.16 g/mol
LogP2.11
Rot. Bonds1

About 4-isocyanothiophene-2-carbaldehyde

4-isocyanothiophene-2-carbaldehyde (PubChem CID 20800797) has the molecular formula C6H3NOS and a molecular weight of 137.16 g/mol. Its IUPAC name is 4-isocyanothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-isocyanothiophene-2-carbaldehyde
PubChem CID20800797
Molecular FormulaC6H3NOS
Molecular Weight137.16 g/mol
Exact Mass136.99
IUPAC Name4-isocyanothiophene-2-carbaldehyde
SMILES[C-]#[N+]c1csc(C=O)c1
InChIInChI=1S/C6H3NOS/c1-7-5-2-6(3-8)9-4-5/h2-4H
InChIKeySGLYGZOSJJFAPQ-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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Related Compounds

3-Amino-5-methylthiophene-2-carbaldehyde
CID 11586315
4-Aminothiophene-2-carboxamide
CID 45084160
4-Nitrothiophene-2-carbaldehyde
CID 818857
4-Aminothiophene-2-carbaldehyde
CID 14913272
3-Azido-5-methylthiophene-2-carbaldehyde
CID 11643988
1-(4-Aminothiophen-2-yl)ethanone
CID 14913273
N-(5-formylthiophen-3-yl)methanesulfonamide
CID 15077555
4-Azidothiophene-2-carbaldehyde
CID 18695240
2-Methylthio-3-nitro-5-formylthiophene
CID 20213679
4-Nitro-5-sulfanylthiophene-2-carbaldehyde
CID 57113806
5-Isocyanothiophene-2-carbaldehyde
CID 58018453
5-Amino-4-isocyanothiophene-2-carbaldehyde
CID 58036017

Frequently Asked Questions

What is the IUPAC name of 4-isocyanothiophene-2-carbaldehyde?
The IUPAC name of 4-isocyanothiophene-2-carbaldehyde (CID 20800797) is 4-isocyanothiophene-2-carbaldehyde.
What is the SMILES notation for 4-isocyanothiophene-2-carbaldehyde?
The canonical SMILES for 4-isocyanothiophene-2-carbaldehyde is [C-]#[N+]c1csc(C=O)c1.
What is the InChIKey of 4-isocyanothiophene-2-carbaldehyde?
The InChIKey is SGLYGZOSJJFAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NOS/c1-7-5-2-6(3-8)9-4-5/h2-4H.
What are the key properties of 4-isocyanothiophene-2-carbaldehyde?
4-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 4-isocyanothiophene-2-carbaldehyde is sourced from PubChem (CID 20800797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).