(3,5-dinitrophenyl)methyl thiocyanate

C8H5N3O4S — CID 90683251

IUPAC(3,5-dinitrophenyl)methyl thiocyanate
SMILESN#CSCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5N3O4S/c9-5-16-4-6-1-7(10(12)13)3-8(2-6)11(14)15/h1-3H,4H2
InChIKeyJBPCXNDEPCTEEQ-UHFFFAOYSA-N
MW239.21 g/mol
LogP2.22
Rot. Bonds4

About (3,5-dinitrophenyl)methyl thiocyanate

(3,5-dinitrophenyl)methyl thiocyanate (PubChem CID 90683251) has the molecular formula C8H5N3O4S and a molecular weight of 239.21 g/mol. Its IUPAC name is (3,5-dinitrophenyl)methyl thiocyanate.

Molecular Properties

Compound Name(3,5-dinitrophenyl)methyl thiocyanate
PubChem CID90683251
Molecular FormulaC8H5N3O4S
Molecular Weight239.21 g/mol
Exact Mass239.00
IUPAC Name(3,5-dinitrophenyl)methyl thiocyanate
SMILESN#CSCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H5N3O4S/c9-5-16-4-6-1-7(10(12)13)3-8(2-6)11(14)15/h1-3H,4H2
InChIKeyJBPCXNDEPCTEEQ-UHFFFAOYSA-N
XLogP2.22
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)methyl thiocyanate?
The IUPAC name of (3,5-dinitrophenyl)methyl thiocyanate (CID 90683251) is (3,5-dinitrophenyl)methyl thiocyanate.
What is the SMILES notation for (3,5-dinitrophenyl)methyl thiocyanate?
The canonical SMILES for (3,5-dinitrophenyl)methyl thiocyanate is N#CSCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (3,5-dinitrophenyl)methyl thiocyanate?
The InChIKey is JBPCXNDEPCTEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4S/c9-5-16-4-6-1-7(10(12)13)3-8(2-6)11(14)15/h1-3H,4H2.
What are the key properties of (3,5-dinitrophenyl)methyl thiocyanate?
(3,5-dinitrophenyl)methyl thiocyanate has a molecular weight of 239.21 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)methyl thiocyanate is sourced from PubChem (CID 90683251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).