2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile

C10H9ClN2O2S — CID 66126343

IUPAC2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1SCCCCl
InChIInChI=1S/C10H9ClN2O2S/c11-4-1-5-16-10-3-2-9(13(14)15)6-8(10)7-12/h2-3,6H,1,4-5H2
InChIKeyGLYCOWXEBIXCOD-UHFFFAOYSA-N
MW256.71 g/mol
LogP3.19
Rot. Bonds5

About 2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile

2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile (PubChem CID 66126343) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is 2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
PubChem CID66126343
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1SCCCCl
InChIInChI=1S/C10H9ClN2O2S/c11-4-1-5-16-10-3-2-9(13(14)15)6-8(10)7-12/h2-3,6H,1,4-5H2
InChIKeyGLYCOWXEBIXCOD-UHFFFAOYSA-N
XLogP3.19
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-(3-chloropropylsulfanyl)-5-(trifluoromethyl)benzonitrile
CID 66116086
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9337150
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763
1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene
CID 66113438
2-[(2-methoxyphenyl)methylsulfanyl]-5-nitrobenzonitrile
CID 133311598
2-cyano-4-nitrophenolate
CID 15373227
5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile
CID 115501653
2-(3-hydroxypropylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 66113166
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile (CID 66126343) is 2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1SCCCCl.
What is the InChIKey of 2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile?
The InChIKey is GLYCOWXEBIXCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c11-4-1-5-16-10-3-2-9(13(14)15)6-8(10)7-12/h2-3,6H,1,4-5H2.
What are the key properties of 2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile?
2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile has a molecular weight of 256.71 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile is sourced from PubChem (CID 66126343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).