2-(isocyanomethyl)thiophene

C6H5NS — CID 5104227

IUPAC2-(isocyanomethyl)thiophene
SMILES[C-]#[N+]Cc1cccs1
InChIInChI=1S/C6H5NS/c1-7-5-6-3-2-4-8-6/h2-4H,5H2
InChIKeyBIGWFEMYDVEWQP-UHFFFAOYSA-N
MW123.18 g/mol
LogP2.17
Rot. Bonds1

About 2-(isocyanomethyl)thiophene

2-(isocyanomethyl)thiophene (PubChem CID 5104227) has the molecular formula C6H5NS and a molecular weight of 123.18 g/mol. Its IUPAC name is 2-(isocyanomethyl)thiophene.

Molecular Properties

Compound Name2-(isocyanomethyl)thiophene
PubChem CID5104227
Molecular FormulaC6H5NS
Molecular Weight123.18 g/mol
Exact Mass123.01
IUPAC Name2-(isocyanomethyl)thiophene
SMILES[C-]#[N+]Cc1cccs1
InChIInChI=1S/C6H5NS/c1-7-5-6-3-2-4-8-6/h2-4H,5H2
InChIKeyBIGWFEMYDVEWQP-UHFFFAOYSA-N
XLogP2.17
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(isocyanomethyl)thiophene?
The IUPAC name of 2-(isocyanomethyl)thiophene (CID 5104227) is 2-(isocyanomethyl)thiophene.
What is the SMILES notation for 2-(isocyanomethyl)thiophene?
The canonical SMILES for 2-(isocyanomethyl)thiophene is [C-]#[N+]Cc1cccs1.
What is the InChIKey of 2-(isocyanomethyl)thiophene?
The InChIKey is BIGWFEMYDVEWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NS/c1-7-5-6-3-2-4-8-6/h2-4H,5H2.
What are the key properties of 2-(isocyanomethyl)thiophene?
2-(isocyanomethyl)thiophene has a molecular weight of 123.18 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethyl)thiophene is sourced from PubChem (CID 5104227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).