4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile

C16H22N2O2S2 — CID 3436501

IUPAC4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile
SMILESCCCCCCCSCCSc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O2S2/c1-2-3-4-5-6-9-21-10-11-22-16-8-7-14(13-17)12-15(16)18(19)20/h7-8,12H,2-6,9-11H2,1H3
InChIKeySGMJZRSOQYSKTB-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.26
Rot. Bonds11

About 4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile

4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile (PubChem CID 3436501) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile
PubChem CID3436501
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile
SMILESCCCCCCCSCCSc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O2S2/c1-2-3-4-5-6-9-21-10-11-22-16-8-7-14(13-17)12-15(16)18(19)20/h7-8,12H,2-6,9-11H2,1H3
InChIKeySGMJZRSOQYSKTB-UHFFFAOYSA-N
XLogP5.26
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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4-Methylthio-3-nitrobenzotrifluoride
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4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile
CID 2820429
Thiocyanic acid, 4-methyl-2-nitrophenyl ester
CID 117078
Bis(4-methyl-2-nitrophenyl)sulfide
CID 365385
2-Nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene
CID 2823277
2-(4-Cyclohexylsulfanyl-3-nitrophenyl)-1,3-dithiolane
CID 2747652
2-[4-(4-Methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane
CID 2747654
4-(Ethenesulfonyl)-3-nitrobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile?
The IUPAC name of 4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile (CID 3436501) is 4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile is CCCCCCCSCCSc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile?
The InChIKey is SGMJZRSOQYSKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-2-3-4-5-6-9-21-10-11-22-16-8-7-14(13-17)12-15(16)18(19)20/h7-8,12H,2-6,9-11H2,1H3.
What are the key properties of 4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile?
4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile has a molecular weight of 338.50 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-heptylsulfanylethylsulfanyl)-3-nitrobenzonitrile is sourced from PubChem (CID 3436501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).