4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile

C14H9N3O5S — CID 44589250

IUPAC4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile
SMILESCOc1ccc(Sc2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O5S/c1-22-10-2-4-11(5-3-10)23-14-12(16(18)19)6-9(8-15)7-13(14)17(20)21/h2-7H,1H3
InChIKeyURWJDKXRWTVPBB-UHFFFAOYSA-N
MW331.31 g/mol
LogP3.53
Rot. Bonds5

About 4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile

4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile (PubChem CID 44589250) has the molecular formula C14H9N3O5S and a molecular weight of 331.31 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile
PubChem CID44589250
Molecular FormulaC14H9N3O5S
Molecular Weight331.31 g/mol
Exact Mass331.03
IUPAC Name4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile
SMILESCOc1ccc(Sc2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9N3O5S/c1-22-10-2-4-11(5-3-10)23-14-12(16(18)19)6-9(8-15)7-13(14)17(20)21/h2-7H,1H3
InChIKeyURWJDKXRWTVPBB-UHFFFAOYSA-N
XLogP3.53
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Benzonitrile, 2-(4-(methylthio)phenoxy)-5-nitro-
CID 514855
2-(4-Methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589120
(4-Methoxy-2-nitrophenyl)(4-methylphenyl) sulfide
CID 597864
2-[4-[2-Nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile
CID 20536117
2,4-Dinitro-4'-methoxydiphenylsulfoxide
CID 593238
1-[2-(4-Methoxyphenyl)sulfanylethyl]-3-nitrobenzene
CID 162409652
1-(4-Methoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene
CID 85859989
2-Fluoro-1-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzene
CID 107349662
3-(3-Fluoro-5-methoxy-2-nitrophenyl)sulfanylbenzonitrile
CID 133430118
1-Methoxy-4-methyl-2-[(4-methyl-2-nitrophenyl)sulfanyl]benzene
CID 230702
1-[(4-Methoxyphenyl)sulfanyl]-2,4-dinitrobenzene
CID 351905
2-[(4-Methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile
CID 13567318

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile?
The IUPAC name of 4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile (CID 44589250) is 4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile is COc1ccc(Sc2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile?
The InChIKey is URWJDKXRWTVPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O5S/c1-22-10-2-4-11(5-3-10)23-14-12(16(18)19)6-9(8-15)7-13(14)17(20)21/h2-7H,1H3.
What are the key properties of 4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile?
4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile has a molecular weight of 331.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanyl-3,5-dinitrobenzonitrile is sourced from PubChem (CID 44589250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).