2-chloro-5-isothiocyanatothiophene

C5H2ClNS2 — CID 83529680

IUPAC2-chloro-5-isothiocyanatothiophene
SMILESS=C=Nc1ccc(Cl)s1
InChIInChI=1S/C5H2ClNS2/c6-4-1-2-5(9-4)7-3-8/h1-2H
InChIKeyICXBNAKZLGHNAZ-UHFFFAOYSA-N
MW175.67 g/mol
LogP3.14
Rot. Bonds1

About 2-chloro-5-isothiocyanatothiophene

2-chloro-5-isothiocyanatothiophene (PubChem CID 83529680) has the molecular formula C5H2ClNS2 and a molecular weight of 175.67 g/mol. Its IUPAC name is 2-chloro-5-isothiocyanatothiophene.

Molecular Properties

Compound Name2-chloro-5-isothiocyanatothiophene
PubChem CID83529680
Molecular FormulaC5H2ClNS2
Molecular Weight175.67 g/mol
Exact Mass174.93
IUPAC Name2-chloro-5-isothiocyanatothiophene
SMILESS=C=Nc1ccc(Cl)s1
InChIInChI=1S/C5H2ClNS2/c6-4-1-2-5(9-4)7-3-8/h1-2H
InChIKeyICXBNAKZLGHNAZ-UHFFFAOYSA-N
XLogP3.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.67
LogP ≤ 53.14
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'}

Analyze 2-chloro-5-isothiocyanatothiophene 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-chloro-5-isothiocyanatothiophene?
The IUPAC name of 2-chloro-5-isothiocyanatothiophene (CID 83529680) is 2-chloro-5-isothiocyanatothiophene.
What is the SMILES notation for 2-chloro-5-isothiocyanatothiophene?
The canonical SMILES for 2-chloro-5-isothiocyanatothiophene is S=C=Nc1ccc(Cl)s1.
What is the InChIKey of 2-chloro-5-isothiocyanatothiophene?
The InChIKey is ICXBNAKZLGHNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClNS2/c6-4-1-2-5(9-4)7-3-8/h1-2H.
What are the key properties of 2-chloro-5-isothiocyanatothiophene?
2-chloro-5-isothiocyanatothiophene has a molecular weight of 175.67 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-isothiocyanatothiophene is sourced from PubChem (CID 83529680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).