2-(2-isothiocyanatoethyl)thiophene

C7H7NS2 — CID 10176309

IUPAC2-(2-isothiocyanatoethyl)thiophene
SMILESS=C=NCCc1cccs1
InChIInChI=1S/C7H7NS2/c9-6-8-4-3-7-2-1-5-10-7/h1-2,5H,3-4H2
InChIKeyFWEHLMFQLWSMTH-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.39
Rot. Bonds3

About 2-(2-isothiocyanatoethyl)thiophene

2-(2-isothiocyanatoethyl)thiophene (PubChem CID 10176309) has the molecular formula C7H7NS2 and a molecular weight of 169.27 g/mol. Its IUPAC name is 2-(2-isothiocyanatoethyl)thiophene.

Molecular Properties

Compound Name2-(2-isothiocyanatoethyl)thiophene
PubChem CID10176309
Molecular FormulaC7H7NS2
Molecular Weight169.27 g/mol
Exact Mass169.00
IUPAC Name2-(2-isothiocyanatoethyl)thiophene
SMILESS=C=NCCc1cccs1
InChIInChI=1S/C7H7NS2/c9-6-8-4-3-7-2-1-5-10-7/h1-2,5H,3-4H2
InChIKeyFWEHLMFQLWSMTH-UHFFFAOYSA-N
XLogP2.39
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.39
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-(2-isothiocyanatoethyl)thiophene?
The IUPAC name of 2-(2-isothiocyanatoethyl)thiophene (CID 10176309) is 2-(2-isothiocyanatoethyl)thiophene.
What is the SMILES notation for 2-(2-isothiocyanatoethyl)thiophene?
The canonical SMILES for 2-(2-isothiocyanatoethyl)thiophene is S=C=NCCc1cccs1.
What is the InChIKey of 2-(2-isothiocyanatoethyl)thiophene?
The InChIKey is FWEHLMFQLWSMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS2/c9-6-8-4-3-7-2-1-5-10-7/h1-2,5H,3-4H2.
What are the key properties of 2-(2-isothiocyanatoethyl)thiophene?
2-(2-isothiocyanatoethyl)thiophene has a molecular weight of 169.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isothiocyanatoethyl)thiophene is sourced from PubChem (CID 10176309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).