2-(isothiocyanatomethyl)thiophene

C6H5NS2 — CID 4644184

IUPAC2-(isothiocyanatomethyl)thiophene
SMILESS=C=NCc1cccs1
InChIInChI=1S/C6H5NS2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
InChIKeyOKJOHEAQGOKDDQ-UHFFFAOYSA-N
MW155.25 g/mol
LogP2.35
Rot. Bonds2

About 2-(isothiocyanatomethyl)thiophene

2-(isothiocyanatomethyl)thiophene (PubChem CID 4644184) has the molecular formula C6H5NS2 and a molecular weight of 155.25 g/mol. Its IUPAC name is 2-(isothiocyanatomethyl)thiophene.

Molecular Properties

Compound Name2-(isothiocyanatomethyl)thiophene
PubChem CID4644184
Molecular FormulaC6H5NS2
Molecular Weight155.25 g/mol
Exact Mass154.99
IUPAC Name2-(isothiocyanatomethyl)thiophene
SMILESS=C=NCc1cccs1
InChIInChI=1S/C6H5NS2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
InChIKeyOKJOHEAQGOKDDQ-UHFFFAOYSA-N
XLogP2.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(isothiocyanatomethyl)thiophene?
The IUPAC name of 2-(isothiocyanatomethyl)thiophene (CID 4644184) is 2-(isothiocyanatomethyl)thiophene.
What is the SMILES notation for 2-(isothiocyanatomethyl)thiophene?
The canonical SMILES for 2-(isothiocyanatomethyl)thiophene is S=C=NCc1cccs1.
What is the InChIKey of 2-(isothiocyanatomethyl)thiophene?
The InChIKey is OKJOHEAQGOKDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NS2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2.
What are the key properties of 2-(isothiocyanatomethyl)thiophene?
2-(isothiocyanatomethyl)thiophene has a molecular weight of 155.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isothiocyanatomethyl)thiophene is sourced from PubChem (CID 4644184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).