1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene

C7H5NS — CID 88545926

IUPAC1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene
SMILES[2H]c1c([2H])c([2H])c(N=C=S)c([2H])c1[2H]
InChIInChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H/i1D,2D,3D,4D,5D
InChIKeyQKFJKGMPGYROCL-RALIUCGRSA-N
MW140.22 g/mol
LogP2.42
Rot. Bonds1

About 1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene

1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene (PubChem CID 88545926) has the molecular formula C7H5NS and a molecular weight of 140.22 g/mol. Its IUPAC name is 1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene
PubChem CID88545926
Molecular FormulaC7H5NS
Molecular Weight140.22 g/mol
Exact Mass140.05
IUPAC Name1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene
SMILES[2H]c1c([2H])c([2H])c(N=C=S)c([2H])c1[2H]
InChIInChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H/i1D,2D,3D,4D,5D
InChIKeyQKFJKGMPGYROCL-RALIUCGRSA-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 ≤ 500140.22
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 1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene?
The IUPAC name of 1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene (CID 88545926) is 1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene.
What is the SMILES notation for 1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene?
The canonical SMILES for 1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene is [2H]c1c([2H])c([2H])c(N=C=S)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene?
The InChIKey is QKFJKGMPGYROCL-RALIUCGRSA-N. The full InChI is InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H/i1D,2D,3D,4D,5D.
What are the key properties of 1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene?
1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene has a molecular weight of 140.22 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 1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene is sourced from PubChem (CID 88545926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).