[2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate

C15H12N2O4S2 — CID 2834567

IUPAC[2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate
SMILESN#CSC(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H12N2O4S2/c16-11-22-15(12-4-2-1-3-5-12)10-23(20,21)14-8-6-13(7-9-14)17(18)19/h1-9,15H,10H2
InChIKeySSKTWTPYUGXJNZ-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.32
Rot. Bonds6

About [2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate

[2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate (PubChem CID 2834567) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is [2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate
PubChem CID2834567
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC Name[2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate
SMILESN#CSC(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H12N2O4S2/c16-11-22-15(12-4-2-1-3-5-12)10-23(20,21)14-8-6-13(7-9-14)17(18)19/h1-9,15H,10H2
InChIKeySSKTWTPYUGXJNZ-UHFFFAOYSA-N
XLogP3.32
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.32
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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Related Compounds

Bis(4-nitrophenyl) sulphone
CID 70871
4-((4-Nitrophenyl)sulfonyl)benzenamine
CID 74762
1,1'-Sulfinylbis(4-nitrobenzene)
CID 96633
1-(Ethenesulfonyl)-4-nitrobenzene
CID 305586
4-Nitrophenyl phenyl sulfone
CID 96708
1-Methyl-4-[(4-nitrobenzyl)sulfonyl]benzene
CID 800082
2-(Benzylthio)-5-nitrobenzonitrile
CID 706765
1-Benzylsulfonyl-2,4-dinitro-benzene
CID 275685
4-(4-Nitrophenyl)sulfonyl-4-phenylbutan-2-one
CID 2851677
p-((p-Nitrophenyl)thio)toluene
CID 89869
1-Methyl-4-[(4-nitrophenyl)sulfonyl]benzene
CID 363134
Benzene, 2,4-dinitro-1-[(phenylmethyl)thio]-
CID 81799

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate?
The IUPAC name of [2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate (CID 2834567) is [2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate.
What is the SMILES notation for [2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate?
The canonical SMILES for [2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate is N#CSC(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate?
The InChIKey is SSKTWTPYUGXJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S2/c16-11-22-15(12-4-2-1-3-5-12)10-23(20,21)14-8-6-13(7-9-14)17(18)19/h1-9,15H,10H2.
What are the key properties of [2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate?
[2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate has a molecular weight of 348.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)sulfonyl-1-phenylethyl] thiocyanate is sourced from PubChem (CID 2834567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).