3-isocyanato-1-benzothiophene

C9H5NOS — CID 23080937

IUPAC3-isocyanato-1-benzothiophene
SMILESO=C=Nc1csc2ccccc12
InChIInChI=1S/C9H5NOS/c11-6-10-8-5-12-9-4-2-1-3-7(8)9/h1-5H
InChIKeyYGEINYXQDXAXPD-UHFFFAOYSA-N
MW175.21 g/mol
LogP2.87
Rot. Bonds1

About 3-isocyanato-1-benzothiophene

3-isocyanato-1-benzothiophene (PubChem CID 23080937) has the molecular formula C9H5NOS and a molecular weight of 175.21 g/mol. Its IUPAC name is 3-isocyanato-1-benzothiophene.

Molecular Properties

Compound Name3-isocyanato-1-benzothiophene
PubChem CID23080937
Molecular FormulaC9H5NOS
Molecular Weight175.21 g/mol
Exact Mass175.01
IUPAC Name3-isocyanato-1-benzothiophene
SMILESO=C=Nc1csc2ccccc12
InChIInChI=1S/C9H5NOS/c11-6-10-8-5-12-9-4-2-1-3-7(8)9/h1-5H
InChIKeyYGEINYXQDXAXPD-UHFFFAOYSA-N
XLogP2.87
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-1-benzothiophene?
The IUPAC name of 3-isocyanato-1-benzothiophene (CID 23080937) is 3-isocyanato-1-benzothiophene.
What is the SMILES notation for 3-isocyanato-1-benzothiophene?
The canonical SMILES for 3-isocyanato-1-benzothiophene is O=C=Nc1csc2ccccc12.
What is the InChIKey of 3-isocyanato-1-benzothiophene?
The InChIKey is YGEINYXQDXAXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NOS/c11-6-10-8-5-12-9-4-2-1-3-7(8)9/h1-5H.
What are the key properties of 3-isocyanato-1-benzothiophene?
3-isocyanato-1-benzothiophene has a molecular weight of 175.21 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1-benzothiophene is sourced from PubChem (CID 23080937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).