(2-nitrophenyl)methyl thiocyanate

C8H6N2O2S — CID 2824857

IUPAC(2-nitrophenyl)methyl thiocyanate
SMILESN#CSCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O2S/c9-6-13-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2
InChIKeySHJGYANAAZYMGZ-UHFFFAOYSA-N
MW194.22 g/mol
LogP2.31
Rot. Bonds3

About (2-nitrophenyl)methyl thiocyanate

(2-nitrophenyl)methyl thiocyanate (PubChem CID 2824857) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is (2-nitrophenyl)methyl thiocyanate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl thiocyanate
PubChem CID2824857
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Name(2-nitrophenyl)methyl thiocyanate
SMILESN#CSCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O2S/c9-6-13-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2
InChIKeySHJGYANAAZYMGZ-UHFFFAOYSA-N
XLogP2.31
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-Nitrotoluene
CID 6944
o-Nitrobenzonitrile
CID 11922
Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)
CID 78062
2-Nitrophenylacetonitrile
CID 11888
4-Nitrobenzyl mercaptan
CID 193619
p-Nitrobenzyl thiocyanate
CID 83306
Benzene, 1,1'-(1,2-ethenediyl)bis(2-nitro-
CID 5704852
1-Ethenyl-4-nitrobenzene
CID 7481
3-Nitrostyrene
CID 68514
1-Ethyl-2-nitrobenzene
CID 69156
1-Nitro-2-propylbenzene
CID 138939
Malononitrile, (o-nitrobenzylidene)-
CID 17796

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl thiocyanate?
The IUPAC name of (2-nitrophenyl)methyl thiocyanate (CID 2824857) is (2-nitrophenyl)methyl thiocyanate.
What is the SMILES notation for (2-nitrophenyl)methyl thiocyanate?
The canonical SMILES for (2-nitrophenyl)methyl thiocyanate is N#CSCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl thiocyanate?
The InChIKey is SHJGYANAAZYMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c9-6-13-5-7-3-1-2-4-8(7)10(11)12/h1-4H,5H2.
What are the key properties of (2-nitrophenyl)methyl thiocyanate?
(2-nitrophenyl)methyl thiocyanate has a molecular weight of 194.22 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl thiocyanate is sourced from PubChem (CID 2824857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).