2-ethylsulfanyl-5-nitrobenzonitrile

C9H8N2O2S — CID 57448181

IUPAC2-ethylsulfanyl-5-nitrobenzonitrile
SMILESCCSc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C9H8N2O2S/c1-2-14-9-4-3-8(11(12)13)5-7(9)6-10/h3-5H,2H2,1H3
InChIKeyFBAHGERYHGWACZ-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.58
Rot. Bonds3

About 2-ethylsulfanyl-5-nitrobenzonitrile

2-ethylsulfanyl-5-nitrobenzonitrile (PubChem CID 57448181) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-5-nitrobenzonitrile
PubChem CID57448181
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name2-ethylsulfanyl-5-nitrobenzonitrile
SMILESCCSc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C9H8N2O2S/c1-2-14-9-4-3-8(11(12)13)5-7(9)6-10/h3-5H,2H2,1H3
InChIKeyFBAHGERYHGWACZ-UHFFFAOYSA-N
XLogP2.58
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.58
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-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
CID 66126343
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile
CID 133311598
2-ethylsulfanyl-5-fluorobenzonitrile
CID 63667696
2-ethyl-4-nitrobenzonitrile
CID 67236310
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9337150
2-cyano-4-nitrophenolate
CID 15373227
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-nitrobenzonitrile?
The IUPAC name of 2-ethylsulfanyl-5-nitrobenzonitrile (CID 57448181) is 2-ethylsulfanyl-5-nitrobenzonitrile.
What is the SMILES notation for 2-ethylsulfanyl-5-nitrobenzonitrile?
The canonical SMILES for 2-ethylsulfanyl-5-nitrobenzonitrile is CCSc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-ethylsulfanyl-5-nitrobenzonitrile?
The InChIKey is FBAHGERYHGWACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-2-14-9-4-3-8(11(12)13)5-7(9)6-10/h3-5H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-nitrobenzonitrile?
2-ethylsulfanyl-5-nitrobenzonitrile has a molecular weight of 208.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-nitrobenzonitrile is sourced from PubChem (CID 57448181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).