2-benzylsulfanyl-5-nitrobenzonitrile

C14H10N2O2S — CID 706765

IUPAC2-benzylsulfanyl-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1SCc1ccccc1
InChIInChI=1S/C14H10N2O2S/c15-9-12-8-13(16(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyUVENNUQTKADSQA-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.76
Rot. Bonds4

About 2-benzylsulfanyl-5-nitrobenzonitrile

2-benzylsulfanyl-5-nitrobenzonitrile (PubChem CID 706765) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-5-nitrobenzonitrile
PubChem CID706765
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name2-benzylsulfanyl-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1SCc1ccccc1
InChIInChI=1S/C14H10N2O2S/c15-9-12-8-13(16(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKeyUVENNUQTKADSQA-UHFFFAOYSA-N
XLogP3.76
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

p-((p-Nitrophenyl)thio)toluene
CID 89869
Benzene, 2,4-dinitro-1-[(phenylmethyl)thio]-
CID 81799
5-Amino-2-(phenylsulfanyl)benzenecarbonitrile
CID 1471779
Bis[4-nitro-2-[trifluoromethyl]phenyl]sulfide
CID 634350
1-(Benzylsulfanyl)-4-nitrobenzene
CID 1485576
1-(Benzylsulfanyl)-2-nitrobenzene
CID 370021
2-(2-Chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 2623413
4-[4-Nitro-2-(trifluoromethyl)phenyl]sulfanylaniline
CID 118723253
1-Cyano-2-(3-nitrophenyl)ethyl thiocyanate
CID 2831151
2-((4-Nitrophenyl)sulfonyl)-1-phenylethyl thiocyanate
CID 2834567
2,2'-Thiodibenzonitrile, 4,4'-dinitro-
CID 629803
2-Methyl-1-(methylsulfanyl)-4-nitrobenzene
CID 18740928

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-nitrobenzonitrile?
The IUPAC name of 2-benzylsulfanyl-5-nitrobenzonitrile (CID 706765) is 2-benzylsulfanyl-5-nitrobenzonitrile.
What is the SMILES notation for 2-benzylsulfanyl-5-nitrobenzonitrile?
The canonical SMILES for 2-benzylsulfanyl-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-5-nitrobenzonitrile?
The InChIKey is UVENNUQTKADSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c15-9-12-8-13(16(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-8H,10H2.
What are the key properties of 2-benzylsulfanyl-5-nitrobenzonitrile?
2-benzylsulfanyl-5-nitrobenzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-nitrobenzonitrile is sourced from PubChem (CID 706765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).