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

C15H12N2O2S — CID 115501633

IUPAC5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile
SMILESCc1ccccc1CSc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H12N2O2S/c1-11-4-2-3-5-12(11)10-20-14-6-7-15(17(18)19)13(8-14)9-16/h2-8H,10H2,1H3
InChIKeyGACURDSRWYRFLU-UHFFFAOYSA-N
MW284.34 g/mol
LogP4.07
Rot. Bonds4

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

5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile (PubChem CID 115501633) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile
PubChem CID115501633
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile
SMILESCc1ccccc1CSc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H12N2O2S/c1-11-4-2-3-5-12(11)10-20-14-6-7-15(17(18)19)13(8-14)9-16/h2-8H,10H2,1H3
InChIKeyGACURDSRWYRFLU-UHFFFAOYSA-N
XLogP4.07
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.07
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

4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile
CID 103288452
4-[(2-methylphenyl)methylsulfanyl]-3-nitrobenzoate
CID 5154041
4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile
CID 103288473
5-(2-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501609
5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501636
5-(3-methoxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 86220177
2-(naphthalen-2-ylsulfanylmethyl)benzonitrile
CID 7571368
2-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 104717557
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
4-[(2-methylphenyl)methylsulfanyl]phenol
CID 60865685

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile (CID 115501633) is 5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile is Cc1ccccc1CSc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile?
The InChIKey is GACURDSRWYRFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-11-4-2-3-5-12(11)10-20-14-6-7-15(17(18)19)13(8-14)9-16/h2-8H,10H2,1H3.
What are the key properties of 5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile?
5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile has a molecular weight of 284.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 115501633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).