chempirical

2-Isocyanatothiophene

C5H3NOSCAS 2048-57-9125.14 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
2048-57-9
SMILES
C1=CSC(=C1)N=C=O
InChIKey
QVLWPBIUVXZGRK-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NOS/c7-4-6-5-2-1-3-8-5/h1-3H

Weigh it out

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

Names and synonyms

1 names
  • 2-Thienyl isocyanate

Work with 2-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

Phenyl isocyanate103-71-943 % similar 1,3-Diisocyanatobenzene123-61-543 % similar p-Phenylene diisocyanate104-49-442 % similar 1,5-Naphthalene diisocyanate3173-72-640 % similar N-2-Thienylacetamide13053-81-139 % similar 2,6-Dichlorophenyl isocyanate39920-37-139 % similar 2-Bromophenyl isocyanate1592-00-338 % similar 2,6-Dimethylphenyl isocyanate28556-81-238 % similar

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

Same formula

3-Isocyanatothiophene76536-95-3

Elsewhere

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