3-(1-isocyanatonaphthalen-2-yl)propanethial

C14H11NOS — CID 88868101

IUPAC3-(1-isocyanatonaphthalen-2-yl)propanethial
SMILESO=C=Nc1c(CCC=S)ccc2ccccc12
InChIInChI=1S/C14H11NOS/c16-10-15-14-12(5-3-9-17)8-7-11-4-1-2-6-13(11)14/h1-2,4,6-9H,3,5H2
InChIKeyGNWOWXJNTBUQPY-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.74
Rot. Bonds4

About 3-(1-isocyanatonaphthalen-2-yl)propanethial

3-(1-isocyanatonaphthalen-2-yl)propanethial (PubChem CID 88868101) has the molecular formula C14H11NOS and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-(1-isocyanatonaphthalen-2-yl)propanethial.

Molecular Properties

Compound Name3-(1-isocyanatonaphthalen-2-yl)propanethial
PubChem CID88868101
Molecular FormulaC14H11NOS
Molecular Weight241.32 g/mol
Exact Mass241.06
IUPAC Name3-(1-isocyanatonaphthalen-2-yl)propanethial
SMILESO=C=Nc1c(CCC=S)ccc2ccccc12
InChIInChI=1S/C14H11NOS/c16-10-15-14-12(5-3-9-17)8-7-11-4-1-2-6-13(11)14/h1-2,4,6-9H,3,5H2
InChIKeyGNWOWXJNTBUQPY-UHFFFAOYSA-N
XLogP3.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-isocyanatonaphthalen-2-yl)propanethial?
The IUPAC name of 3-(1-isocyanatonaphthalen-2-yl)propanethial (CID 88868101) is 3-(1-isocyanatonaphthalen-2-yl)propanethial.
What is the SMILES notation for 3-(1-isocyanatonaphthalen-2-yl)propanethial?
The canonical SMILES for 3-(1-isocyanatonaphthalen-2-yl)propanethial is O=C=Nc1c(CCC=S)ccc2ccccc12.
What is the InChIKey of 3-(1-isocyanatonaphthalen-2-yl)propanethial?
The InChIKey is GNWOWXJNTBUQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c16-10-15-14-12(5-3-9-17)8-7-11-4-1-2-6-13(11)14/h1-2,4,6-9H,3,5H2.
What are the key properties of 3-(1-isocyanatonaphthalen-2-yl)propanethial?
3-(1-isocyanatonaphthalen-2-yl)propanethial has a molecular weight of 241.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-isocyanatonaphthalen-2-yl)propanethial is sourced from PubChem (CID 88868101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).