4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile

C20H18N4O4S2 — CID 3651861

IUPAC4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(SCCCCCCSc2ccc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O4S2/c21-13-15-5-7-19(17(11-15)23(25)26)29-9-3-1-2-4-10-30-20-8-6-16(14-22)12-18(20)24(27)28/h5-8,11-12H,1-4,9-10H2
InChIKeyMPAWXQDOTJUKMO-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.69
Rot. Bonds11

About 4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile

4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile (PubChem CID 3651861) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile
PubChem CID3651861
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC Name4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(SCCCCCCSc2ccc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O4S2/c21-13-15-5-7-19(17(11-15)23(25)26)29-9-3-1-2-4-10-30-20-8-6-16(14-22)12-18(20)24(27)28/h5-8,11-12H,1-4,9-10H2
InChIKeyMPAWXQDOTJUKMO-UHFFFAOYSA-N
XLogP5.69
TPSA133.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile?
The IUPAC name of 4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile (CID 3651861) is 4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile is N#Cc1ccc(SCCCCCCSc2ccc(C#N)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile?
The InChIKey is MPAWXQDOTJUKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c21-13-15-5-7-19(17(11-15)23(25)26)29-9-3-1-2-4-10-30-20-8-6-16(14-22)12-18(20)24(27)28/h5-8,11-12H,1-4,9-10H2.
What are the key properties of 4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile?
4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile has a molecular weight of 442.52 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-cyano-2-nitrophenyl)sulfanylhexylsulfanyl]-3-nitrobenzonitrile is sourced from PubChem (CID 3651861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).