5-(2-isocyanatoethyl)-2,3-dihydrothiophene

C7H9NOS — CID 89250696

IUPAC5-(2-isocyanatoethyl)-2,3-dihydrothiophene
SMILESO=C=NCCC1=CCCS1
InChIInChI=1S/C7H9NOS/c9-6-8-4-3-7-2-1-5-10-7/h2H,1,3-5H2
InChIKeyRQYOVGCQHWUTJL-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.73
Rot. Bonds3

About 5-(2-isocyanatoethyl)-2,3-dihydrothiophene

5-(2-isocyanatoethyl)-2,3-dihydrothiophene (PubChem CID 89250696) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 5-(2-isocyanatoethyl)-2,3-dihydrothiophene.

Molecular Properties

Compound Name5-(2-isocyanatoethyl)-2,3-dihydrothiophene
PubChem CID89250696
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name5-(2-isocyanatoethyl)-2,3-dihydrothiophene
SMILESO=C=NCCC1=CCCS1
InChIInChI=1S/C7H9NOS/c9-6-8-4-3-7-2-1-5-10-7/h2H,1,3-5H2
InChIKeyRQYOVGCQHWUTJL-UHFFFAOYSA-N
XLogP1.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-isocyanatoethyl)-2,3-dihydrothiophene 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 5-(2-isocyanatoethyl)-2,3-dihydrothiophene?
The IUPAC name of 5-(2-isocyanatoethyl)-2,3-dihydrothiophene (CID 89250696) is 5-(2-isocyanatoethyl)-2,3-dihydrothiophene.
What is the SMILES notation for 5-(2-isocyanatoethyl)-2,3-dihydrothiophene?
The canonical SMILES for 5-(2-isocyanatoethyl)-2,3-dihydrothiophene is O=C=NCCC1=CCCS1.
What is the InChIKey of 5-(2-isocyanatoethyl)-2,3-dihydrothiophene?
The InChIKey is RQYOVGCQHWUTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c9-6-8-4-3-7-2-1-5-10-7/h2H,1,3-5H2.
What are the key properties of 5-(2-isocyanatoethyl)-2,3-dihydrothiophene?
5-(2-isocyanatoethyl)-2,3-dihydrothiophene has a molecular weight of 155.22 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-isocyanatoethyl)-2,3-dihydrothiophene is sourced from PubChem (CID 89250696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).