4-nitro-2-phenylsulfanylbenzonitrile

C13H8N2O2S — CID 10332630

IUPAC4-nitro-2-phenylsulfanylbenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1Sc1ccccc1
InChIInChI=1S/C13H8N2O2S/c14-9-10-6-7-11(15(16)17)8-13(10)18-12-4-2-1-3-5-12/h1-8H
InChIKeyOVCGLCVHIAHAQV-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.62
Rot. Bonds3

About 4-nitro-2-phenylsulfanylbenzonitrile

4-nitro-2-phenylsulfanylbenzonitrile (PubChem CID 10332630) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 4-nitro-2-phenylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-nitro-2-phenylsulfanylbenzonitrile
PubChem CID10332630
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name4-nitro-2-phenylsulfanylbenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1Sc1ccccc1
InChIInChI=1S/C13H8N2O2S/c14-9-10-6-7-11(15(16)17)8-13(10)18-12-4-2-1-3-5-12/h1-8H
InChIKeyOVCGLCVHIAHAQV-UHFFFAOYSA-N
XLogP3.62
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.62
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

2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
2,4-dinitro-6-phenylsulfanylaniline
CID 11066228
4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylbenzonitrile
CID 91878204
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile
CID 7159064
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole
CID 46867547
2-cyano-4-nitrophenolate
CID 15373227
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
2-(3-nitrophenyl)sulfanylpropanenitrile
CID 130608330
(1S)-1-[2-(4-nitrophenyl)sulfanylphenyl]ethanamine
CID 55184275

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-phenylsulfanylbenzonitrile?
The IUPAC name of 4-nitro-2-phenylsulfanylbenzonitrile (CID 10332630) is 4-nitro-2-phenylsulfanylbenzonitrile.
What is the SMILES notation for 4-nitro-2-phenylsulfanylbenzonitrile?
The canonical SMILES for 4-nitro-2-phenylsulfanylbenzonitrile is N#Cc1ccc([N+](=O)[O-])cc1Sc1ccccc1.
What is the InChIKey of 4-nitro-2-phenylsulfanylbenzonitrile?
The InChIKey is OVCGLCVHIAHAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c14-9-10-6-7-11(15(16)17)8-13(10)18-12-4-2-1-3-5-12/h1-8H.
What are the key properties of 4-nitro-2-phenylsulfanylbenzonitrile?
4-nitro-2-phenylsulfanylbenzonitrile has a molecular weight of 256.29 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-phenylsulfanylbenzonitrile is sourced from PubChem (CID 10332630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).