3-(2-isocyanatophenyl)sulfanylthiophene

C11H7NOS2 — CID 154109677

IUPAC3-(2-isocyanatophenyl)sulfanylthiophene
SMILESO=C=Nc1ccccc1Sc1ccsc1
InChIInChI=1S/C11H7NOS2/c13-8-12-10-3-1-2-4-11(10)15-9-5-6-14-7-9/h1-7H
InChIKeyYVYKOTQOHNHSBN-UHFFFAOYSA-N
MW233.32 g/mol
LogP3.87
Rot. Bonds3

About 3-(2-isocyanatophenyl)sulfanylthiophene

3-(2-isocyanatophenyl)sulfanylthiophene (PubChem CID 154109677) has the molecular formula C11H7NOS2 and a molecular weight of 233.32 g/mol. Its IUPAC name is 3-(2-isocyanatophenyl)sulfanylthiophene.

Molecular Properties

Compound Name3-(2-isocyanatophenyl)sulfanylthiophene
PubChem CID154109677
Molecular FormulaC11H7NOS2
Molecular Weight233.32 g/mol
Exact Mass233.00
IUPAC Name3-(2-isocyanatophenyl)sulfanylthiophene
SMILESO=C=Nc1ccccc1Sc1ccsc1
InChIInChI=1S/C11H7NOS2/c13-8-12-10-3-1-2-4-11(10)15-9-5-6-14-7-9/h1-7H
InChIKeyYVYKOTQOHNHSBN-UHFFFAOYSA-N
XLogP3.87
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-isocyanatophenyl)sulfanylthiophene?
The IUPAC name of 3-(2-isocyanatophenyl)sulfanylthiophene (CID 154109677) is 3-(2-isocyanatophenyl)sulfanylthiophene.
What is the SMILES notation for 3-(2-isocyanatophenyl)sulfanylthiophene?
The canonical SMILES for 3-(2-isocyanatophenyl)sulfanylthiophene is O=C=Nc1ccccc1Sc1ccsc1.
What is the InChIKey of 3-(2-isocyanatophenyl)sulfanylthiophene?
The InChIKey is YVYKOTQOHNHSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NOS2/c13-8-12-10-3-1-2-4-11(10)15-9-5-6-14-7-9/h1-7H.
What are the key properties of 3-(2-isocyanatophenyl)sulfanylthiophene?
3-(2-isocyanatophenyl)sulfanylthiophene has a molecular weight of 233.32 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanatophenyl)sulfanylthiophene is sourced from PubChem (CID 154109677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).