3-isocyanato-2,4,5-trimethylthiophene

C8H9NOS — CID 14613575

IUPAC3-isocyanato-2,4,5-trimethylthiophene
SMILESCc1sc(C)c(N=C=O)c1C
InChIInChI=1S/C8H9NOS/c1-5-6(2)11-7(3)8(5)9-4-10/h1-3H3
InChIKeyILDOXCIDNQABEQ-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.64
Rot. Bonds1

About 3-isocyanato-2,4,5-trimethylthiophene

3-isocyanato-2,4,5-trimethylthiophene (PubChem CID 14613575) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-isocyanato-2,4,5-trimethylthiophene.

Molecular Properties

Compound Name3-isocyanato-2,4,5-trimethylthiophene
PubChem CID14613575
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name3-isocyanato-2,4,5-trimethylthiophene
SMILESCc1sc(C)c(N=C=O)c1C
InChIInChI=1S/C8H9NOS/c1-5-6(2)11-7(3)8(5)9-4-10/h1-3H3
InChIKeyILDOXCIDNQABEQ-UHFFFAOYSA-N
XLogP2.64
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.64
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-2,4,5-trimethylthiophene?
The IUPAC name of 3-isocyanato-2,4,5-trimethylthiophene (CID 14613575) is 3-isocyanato-2,4,5-trimethylthiophene.
What is the SMILES notation for 3-isocyanato-2,4,5-trimethylthiophene?
The canonical SMILES for 3-isocyanato-2,4,5-trimethylthiophene is Cc1sc(C)c(N=C=O)c1C.
What is the InChIKey of 3-isocyanato-2,4,5-trimethylthiophene?
The InChIKey is ILDOXCIDNQABEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-5-6(2)11-7(3)8(5)9-4-10/h1-3H3.
What are the key properties of 3-isocyanato-2,4,5-trimethylthiophene?
3-isocyanato-2,4,5-trimethylthiophene has a molecular weight of 167.23 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-2,4,5-trimethylthiophene is sourced from PubChem (CID 14613575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).