4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene

C22H27NO2S2 — CID 10621096

IUPAC4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene
SMILESO=[N+]([O-])C=C(SCCCCc1ccccc1)SCCCCc1ccccc1
InChIInChI=1S/C22H27NO2S2/c24-23(25)19-22(26-17-9-7-15-20-11-3-1-4-12-20)27-18-10-8-16-21-13-5-2-6-14-21/h1-6,11-14,19H,7-10,15-18H2
InChIKeyDGIJALHPQUPDNJ-UHFFFAOYSA-N
MW401.60 g/mol
LogP6.57
Rot. Bonds13

About 4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene

4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene (PubChem CID 10621096) has the molecular formula C22H27NO2S2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene.

Molecular Properties

Compound Name4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene
PubChem CID10621096
Molecular FormulaC22H27NO2S2
Molecular Weight401.60 g/mol
Exact Mass401.15
IUPAC Name4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene
SMILESO=[N+]([O-])C=C(SCCCCc1ccccc1)SCCCCc1ccccc1
InChIInChI=1S/C22H27NO2S2/c24-23(25)19-22(26-17-9-7-15-20-11-3-1-4-12-20)27-18-10-8-16-21-13-5-2-6-14-21/h1-6,11-14,19H,7-10,15-18H2
InChIKeyDGIJALHPQUPDNJ-UHFFFAOYSA-N
XLogP6.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene?
The IUPAC name of 4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene (CID 10621096) is 4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene.
What is the SMILES notation for 4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene?
The canonical SMILES for 4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene is O=[N+]([O-])C=C(SCCCCc1ccccc1)SCCCCc1ccccc1.
What is the InChIKey of 4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene?
The InChIKey is DGIJALHPQUPDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S2/c24-23(25)19-22(26-17-9-7-15-20-11-3-1-4-12-20)27-18-10-8-16-21-13-5-2-6-14-21/h1-6,11-14,19H,7-10,15-18H2.
What are the key properties of 4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene?
4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene has a molecular weight of 401.60 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-1-(4-phenylbutylsulfanyl)ethenyl]sulfanylbutylbenzene is sourced from PubChem (CID 10621096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).