4-isocyanato-1-benzothiophene

C9H5NOS — CID 83914737

IUPAC4-isocyanato-1-benzothiophene
SMILESO=C=Nc1cccc2sccc12
InChIInChI=1S/C9H5NOS/c11-6-10-8-2-1-3-9-7(8)4-5-12-9/h1-5H
InChIKeyMICYTEVCYSNGJQ-UHFFFAOYSA-N
MW175.21 g/mol
LogP2.87
Rot. Bonds1

About 4-isocyanato-1-benzothiophene

4-isocyanato-1-benzothiophene (PubChem CID 83914737) has the molecular formula C9H5NOS and a molecular weight of 175.21 g/mol. Its IUPAC name is 4-isocyanato-1-benzothiophene.

Molecular Properties

Compound Name4-isocyanato-1-benzothiophene
PubChem CID83914737
Molecular FormulaC9H5NOS
Molecular Weight175.21 g/mol
Exact Mass175.01
IUPAC Name4-isocyanato-1-benzothiophene
SMILESO=C=Nc1cccc2sccc12
InChIInChI=1S/C9H5NOS/c11-6-10-8-2-1-3-9-7(8)4-5-12-9/h1-5H
InChIKeyMICYTEVCYSNGJQ-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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Related Compounds

1-Benzothiophen-6-amine
CID 220591
Benzo(b)thiophen-4-ylamine
CID 298484
1-Benzothiophen-3-amine
CID 11194423
2-Isocyanato-1-benzothiophene
CID 15658399
5-Isocyanato-1-benzothiophene
CID 7060535
3-Isocyanato-1-benzothiophene
CID 23080937
1-Benzothiophen-6-amine hydrochloride
CID 90285249
Benzo[b]thiophen-3-amine hydrochloride
CID 12293663
3-Azido-1-benzothiophene
CID 10942969
1-Benzothiophen-3-aminium chloride
CID 167993215
2-(Trifluoromethyl)-1-benzothiophen-4-amine
CID 84016009
4-Nitrobenzo[b]thiophene
CID 517763

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-benzothiophene?
The IUPAC name of 4-isocyanato-1-benzothiophene (CID 83914737) is 4-isocyanato-1-benzothiophene.
What is the SMILES notation for 4-isocyanato-1-benzothiophene?
The canonical SMILES for 4-isocyanato-1-benzothiophene is O=C=Nc1cccc2sccc12.
What is the InChIKey of 4-isocyanato-1-benzothiophene?
The InChIKey is MICYTEVCYSNGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NOS/c11-6-10-8-2-1-3-9-7(8)4-5-12-9/h1-5H.
What are the key properties of 4-isocyanato-1-benzothiophene?
4-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 4-isocyanato-1-benzothiophene is sourced from PubChem (CID 83914737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).