2-(3-isothiocyanatopropyl)thiophene

C8H9NS2 — CID 566161

IUPAC2-(3-isothiocyanatopropyl)thiophene
SMILESS=C=NCCCc1cccs1
InChIInChI=1S/C8H9NS2/c10-7-9-5-1-3-8-4-2-6-11-8/h2,4,6H,1,3,5H2
InChIKeyUGPSUVKFPYGFQV-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.78
Rot. Bonds4

About 2-(3-isothiocyanatopropyl)thiophene

2-(3-isothiocyanatopropyl)thiophene (PubChem CID 566161) has the molecular formula C8H9NS2 and a molecular weight of 183.30 g/mol. Its IUPAC name is 2-(3-isothiocyanatopropyl)thiophene.

Molecular Properties

Compound Name2-(3-isothiocyanatopropyl)thiophene
PubChem CID566161
Molecular FormulaC8H9NS2
Molecular Weight183.30 g/mol
Exact Mass183.02
IUPAC Name2-(3-isothiocyanatopropyl)thiophene
SMILESS=C=NCCCc1cccs1
InChIInChI=1S/C8H9NS2/c10-7-9-5-1-3-8-4-2-6-11-8/h2,4,6H,1,3,5H2
InChIKeyUGPSUVKFPYGFQV-UHFFFAOYSA-N
XLogP2.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-isothiocyanatopropyl)thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-isothiocyanatopropyl)thiophene?
The IUPAC name of 2-(3-isothiocyanatopropyl)thiophene (CID 566161) is 2-(3-isothiocyanatopropyl)thiophene.
What is the SMILES notation for 2-(3-isothiocyanatopropyl)thiophene?
The canonical SMILES for 2-(3-isothiocyanatopropyl)thiophene is S=C=NCCCc1cccs1.
What is the InChIKey of 2-(3-isothiocyanatopropyl)thiophene?
The InChIKey is UGPSUVKFPYGFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2/c10-7-9-5-1-3-8-4-2-6-11-8/h2,4,6H,1,3,5H2.
What are the key properties of 2-(3-isothiocyanatopropyl)thiophene?
2-(3-isothiocyanatopropyl)thiophene has a molecular weight of 183.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isothiocyanatopropyl)thiophene is sourced from PubChem (CID 566161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).