isocyanatomethylsulfanylbenzene

C8H7NOS — CID 13416379

IUPACisocyanatomethylsulfanylbenzene
SMILESO=C=NCSc1ccccc1
InChIInChI=1S/C8H7NOS/c10-6-9-7-11-8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyFZBACRCGFBPVRE-UHFFFAOYSA-N
MW165.22 g/mol
LogP2.07
Rot. Bonds3

About isocyanatomethylsulfanylbenzene

isocyanatomethylsulfanylbenzene (PubChem CID 13416379) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is isocyanatomethylsulfanylbenzene.

Molecular Properties

Compound Nameisocyanatomethylsulfanylbenzene
PubChem CID13416379
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Nameisocyanatomethylsulfanylbenzene
SMILESO=C=NCSc1ccccc1
InChIInChI=1S/C8H7NOS/c10-6-9-7-11-8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyFZBACRCGFBPVRE-UHFFFAOYSA-N
XLogP2.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 52.07
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 isocyanatomethylsulfanylbenzene 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 isocyanatomethylsulfanylbenzene?
The IUPAC name of isocyanatomethylsulfanylbenzene (CID 13416379) is isocyanatomethylsulfanylbenzene.
What is the SMILES notation for isocyanatomethylsulfanylbenzene?
The canonical SMILES for isocyanatomethylsulfanylbenzene is O=C=NCSc1ccccc1.
What is the InChIKey of isocyanatomethylsulfanylbenzene?
The InChIKey is FZBACRCGFBPVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c10-6-9-7-11-8-4-2-1-3-5-8/h1-5H,7H2.
What are the key properties of isocyanatomethylsulfanylbenzene?
isocyanatomethylsulfanylbenzene has a molecular weight of 165.22 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatomethylsulfanylbenzene is sourced from PubChem (CID 13416379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).