isothiocyanatobenzene

C7H5NS — CID 7673

IUPACisothiocyanatobenzene
SMILESS=C=Nc1ccccc1
InChIInChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKeyQKFJKGMPGYROCL-UHFFFAOYSA-N
MW135.19 g/mol
LogP2.42
Rot. Bonds1

About isothiocyanatobenzene

isothiocyanatobenzene (PubChem CID 7673) has the molecular formula C7H5NS and a molecular weight of 135.19 g/mol. Its IUPAC name is isothiocyanatobenzene.

Molecular Properties

Compound Nameisothiocyanatobenzene
PubChem CID7673
Molecular FormulaC7H5NS
Molecular Weight135.19 g/mol
Exact Mass135.01
IUPAC Nameisothiocyanatobenzene
SMILESS=C=Nc1ccccc1
InChIInChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKeyQKFJKGMPGYROCL-UHFFFAOYSA-N
XLogP2.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 52.42
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 isothiocyanatobenzene?
The IUPAC name of isothiocyanatobenzene (CID 7673) is isothiocyanatobenzene.
What is the SMILES notation for isothiocyanatobenzene?
The canonical SMILES for isothiocyanatobenzene is S=C=Nc1ccccc1.
What is the InChIKey of isothiocyanatobenzene?
The InChIKey is QKFJKGMPGYROCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H.
What are the key properties of isothiocyanatobenzene?
isothiocyanatobenzene has a molecular weight of 135.19 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanatobenzene is sourced from PubChem (CID 7673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).