chempirical

3-Isocyanatothiophene

C5H3NOSCAS 76536-95-3125.14 g/mol

Open in Covalent MOL file
SNO
Isocyanate

Properties

Molecular formula
C5H3NOS
Molar mass
125.14 g/mol
Exact mass
124.9935 Da
logP
1.72Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
76536-95-3
SMILES
C1=CSC=C1N=C=O
InChIKey
PVIZQOWWCLBJES-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NOS/c7-4-6-5-1-2-8-3-5/h1-3H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 3-Thienyl isocyanate

Work with 3-Isocyanatothiophene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

p-Phenylene diisocyanate104-49-454 % similar Phenyl isocyanate103-71-948 % similar 1,3-Diisocyanatobenzene123-61-548 % similar 4-Chlorophenyl isocyanate104-12-145 % similar 4-Isocyanatopyridine70067-45-745 % similar 3,4-Difluorophenyl isocyanate42601-04-744 % similar Methylene diphenyl diisocyanate101-68-843 % similar 4-Fluorophenyl isocyanate1195-45-543 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Isocyanatothiophene2048-57-9

Elsewhere

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