2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile

C15H12N2O3S — CID 133311598

IUPAC2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile
SMILESCOc1ccccc1CSc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C15H12N2O3S/c1-20-14-5-3-2-4-11(14)10-21-15-7-6-13(17(18)19)8-12(15)9-16/h2-8H,10H2,1H3
InChIKeyRGLIPMFFKFRDOR-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.77
Rot. Bonds5

About 2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile

2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile (PubChem CID 133311598) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile
PubChem CID133311598
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile
SMILESCOc1ccccc1CSc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C15H12N2O3S/c1-20-14-5-3-2-4-11(14)10-21-15-7-6-13(17(18)19)8-12(15)9-16/h2-8H,10H2,1H3
InChIKeyRGLIPMFFKFRDOR-UHFFFAOYSA-N
XLogP3.77
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.77
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-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
CID 66126343
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
(2R)-2-(2-cyanophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2565716
(2S)-2-(2-cyanophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7382527
4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-2-methylquinazoline
CID 112774793

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile?
The IUPAC name of 2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile (CID 133311598) is 2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile is COc1ccccc1CSc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile?
The InChIKey is RGLIPMFFKFRDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-20-14-5-3-2-4-11(14)10-21-15-7-6-13(17(18)19)8-12(15)9-16/h2-8H,10H2,1H3.
What are the key properties of 2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile?
2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile has a molecular weight of 300.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile is sourced from PubChem (CID 133311598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).