2-isocyanatoethylsulfanylbenzene

C9H9NOS — CID 20525097

IUPAC2-isocyanatoethylsulfanylbenzene
SMILESO=C=NCCSc1ccccc1
InChIInChI=1S/C9H9NOS/c11-8-10-6-7-12-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyQGYLZKLDOZRNEH-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.11
Rot. Bonds4

About 2-isocyanatoethylsulfanylbenzene

2-isocyanatoethylsulfanylbenzene (PubChem CID 20525097) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-isocyanatoethylsulfanylbenzene.

Molecular Properties

Compound Name2-isocyanatoethylsulfanylbenzene
PubChem CID20525097
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name2-isocyanatoethylsulfanylbenzene
SMILESO=C=NCCSc1ccccc1
InChIInChI=1S/C9H9NOS/c11-8-10-6-7-12-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyQGYLZKLDOZRNEH-UHFFFAOYSA-N
XLogP2.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.11
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': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethylsulfanylbenzene?
The IUPAC name of 2-isocyanatoethylsulfanylbenzene (CID 20525097) is 2-isocyanatoethylsulfanylbenzene.
What is the SMILES notation for 2-isocyanatoethylsulfanylbenzene?
The canonical SMILES for 2-isocyanatoethylsulfanylbenzene is O=C=NCCSc1ccccc1.
What is the InChIKey of 2-isocyanatoethylsulfanylbenzene?
The InChIKey is QGYLZKLDOZRNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c11-8-10-6-7-12-9-4-2-1-3-5-9/h1-5H,6-7H2.
What are the key properties of 2-isocyanatoethylsulfanylbenzene?
2-isocyanatoethylsulfanylbenzene has a molecular weight of 179.24 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethylsulfanylbenzene is sourced from PubChem (CID 20525097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).