6-isocyanato-1-benzothiophene

C9H5NOS — CID 83914736

IUPAC6-isocyanato-1-benzothiophene
SMILESO=C=Nc1ccc2ccsc2c1
InChIInChI=1S/C9H5NOS/c11-6-10-8-2-1-7-3-4-12-9(7)5-8/h1-5H
InChIKeyKIMMEZSYMYFPHR-UHFFFAOYSA-N
MW175.21 g/mol
LogP2.87
Rot. Bonds1

About 6-isocyanato-1-benzothiophene

6-isocyanato-1-benzothiophene (PubChem CID 83914736) has the molecular formula C9H5NOS and a molecular weight of 175.21 g/mol. Its IUPAC name is 6-isocyanato-1-benzothiophene.

Molecular Properties

Compound Name6-isocyanato-1-benzothiophene
PubChem CID83914736
Molecular FormulaC9H5NOS
Molecular Weight175.21 g/mol
Exact Mass175.01
IUPAC Name6-isocyanato-1-benzothiophene
SMILESO=C=Nc1ccc2ccsc2c1
InChIInChI=1S/C9H5NOS/c11-6-10-8-2-1-7-3-4-12-9(7)5-8/h1-5H
InChIKeyKIMMEZSYMYFPHR-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

2-isocyanatoanthracene
CID 3014959
5-isothiocyanato-1-benzothiophene
CID 65476263
6-isocyanato-2,1-benzothiazole
CID 169353944
6-bromo-1-benzothiophene
CID 12744400
6-fluoro-1-benzothiophene
CID 19088018
6-isocyanato-2H-isoquinolin-3-one
CID 169353649
1-benzothiophene-6-sulfinic acid
CID 69276516
6-propa-1,2-dienyl-1-benzothiophene
CID 123553424
formyl 1-benzothiophene-6-carboxylate
CID 174754587
7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
CID 2776391
1-chloro-4-isocyanato-2-methylbenzene
CID 11400996
5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410946

Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-1-benzothiophene?
The IUPAC name of 6-isocyanato-1-benzothiophene (CID 83914736) is 6-isocyanato-1-benzothiophene.
What is the SMILES notation for 6-isocyanato-1-benzothiophene?
The canonical SMILES for 6-isocyanato-1-benzothiophene is O=C=Nc1ccc2ccsc2c1.
What is the InChIKey of 6-isocyanato-1-benzothiophene?
The InChIKey is KIMMEZSYMYFPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NOS/c11-6-10-8-2-1-7-3-4-12-9(7)5-8/h1-5H.
What are the key properties of 6-isocyanato-1-benzothiophene?
6-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 6-isocyanato-1-benzothiophene is sourced from PubChem (CID 83914736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).