2-(isocyanatomethyl)thiophene

C6H5NOS — CID 15890621

IUPAC2-(isocyanatomethyl)thiophene
SMILESO=C=NCc1cccs1
InChIInChI=1S/C6H5NOS/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
InChIKeyCDDYYRHLZPJLPD-UHFFFAOYSA-N
MW139.18 g/mol
LogP1.58
Rot. Bonds2

About 2-(isocyanatomethyl)thiophene

2-(isocyanatomethyl)thiophene (PubChem CID 15890621) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is 2-(isocyanatomethyl)thiophene.

Molecular Properties

Compound Name2-(isocyanatomethyl)thiophene
PubChem CID15890621
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Name2-(isocyanatomethyl)thiophene
SMILESO=C=NCc1cccs1
InChIInChI=1S/C6H5NOS/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
InChIKeyCDDYYRHLZPJLPD-UHFFFAOYSA-N
XLogP1.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.58
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 2-(isocyanatomethyl)thiophene?
The IUPAC name of 2-(isocyanatomethyl)thiophene (CID 15890621) is 2-(isocyanatomethyl)thiophene.
What is the SMILES notation for 2-(isocyanatomethyl)thiophene?
The canonical SMILES for 2-(isocyanatomethyl)thiophene is O=C=NCc1cccs1.
What is the InChIKey of 2-(isocyanatomethyl)thiophene?
The InChIKey is CDDYYRHLZPJLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2.
What are the key properties of 2-(isocyanatomethyl)thiophene?
2-(isocyanatomethyl)thiophene has a molecular weight of 139.18 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethyl)thiophene is sourced from PubChem (CID 15890621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).