5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile

C14H10N2O3S — CID 91878918

IUPAC5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C#N)c1
InChIInChI=1S/C14H10N2O3S/c1-19-12-4-7-14(10(8-12)9-15)20-13-5-2-11(3-6-13)16(17)18/h2-8H,1H3
InChIKeyNPVPPZYQJDZQJV-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.63
Rot. Bonds4

About 5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile

5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile (PubChem CID 91878918) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
PubChem CID91878918
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C#N)c1
InChIInChI=1S/C14H10N2O3S/c1-19-12-4-7-14(10(8-12)9-15)20-13-5-2-11(3-6-13)16(17)18/h2-8H,1H3
InChIKeyNPVPPZYQJDZQJV-UHFFFAOYSA-N
XLogP3.63
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878360
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
5-amino-2-(4-methoxyphenyl)sulfanylbenzonitrile
CID 2769212
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
CID 62506493
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
2-(4-methoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10778161

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile?
The IUPAC name of 5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile (CID 91878918) is 5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile?
The canonical SMILES for 5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile is COc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C#N)c1.
What is the InChIKey of 5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile?
The InChIKey is NPVPPZYQJDZQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-19-12-4-7-14(10(8-12)9-15)20-13-5-2-11(3-6-13)16(17)18/h2-8H,1H3.
What are the key properties of 5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile?
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile has a molecular weight of 286.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 91878918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).