[isothiocyanato(phenyl)methyl]benzene

C14H11NS — CID 520742

IUPAC[isothiocyanato(phenyl)methyl]benzene
SMILESS=C=NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H11NS/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
InChIKeyWDOSFTZMBFYTED-UHFFFAOYSA-N
MW225.32 g/mol
LogP3.88
Rot. Bonds3

About [isothiocyanato(phenyl)methyl]benzene

[isothiocyanato(phenyl)methyl]benzene (PubChem CID 520742) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is [isothiocyanato(phenyl)methyl]benzene.

Molecular Properties

Compound Name[isothiocyanato(phenyl)methyl]benzene
PubChem CID520742
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name[isothiocyanato(phenyl)methyl]benzene
SMILESS=C=NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H11NS/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H
InChIKeyWDOSFTZMBFYTED-UHFFFAOYSA-N
XLogP3.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [isothiocyanato(phenyl)methyl]benzene?
The IUPAC name of [isothiocyanato(phenyl)methyl]benzene (CID 520742) is [isothiocyanato(phenyl)methyl]benzene.
What is the SMILES notation for [isothiocyanato(phenyl)methyl]benzene?
The canonical SMILES for [isothiocyanato(phenyl)methyl]benzene is S=C=NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [isothiocyanato(phenyl)methyl]benzene?
The InChIKey is WDOSFTZMBFYTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H.
What are the key properties of [isothiocyanato(phenyl)methyl]benzene?
[isothiocyanato(phenyl)methyl]benzene has a molecular weight of 225.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [isothiocyanato(phenyl)methyl]benzene is sourced from PubChem (CID 520742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).