1-(11-bromoundecylsulfanyl)-4-nitrobenzene

C17H26BrNO2S — CID 25198891

IUPAC1-(11-bromoundecylsulfanyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SCCCCCCCCCCCBr)cc1
InChIInChI=1S/C17H26BrNO2S/c18-14-8-6-4-2-1-3-5-7-9-15-22-17-12-10-16(11-13-17)19(20)21/h10-13H,1-9,14-15H2
InChIKeyMWGPADHTQSAIIA-UHFFFAOYSA-N
MW388.37 g/mol
LogP6.59
Rot. Bonds13

About 1-(11-bromoundecylsulfanyl)-4-nitrobenzene

1-(11-bromoundecylsulfanyl)-4-nitrobenzene (PubChem CID 25198891) has the molecular formula C17H26BrNO2S and a molecular weight of 388.37 g/mol. Its IUPAC name is 1-(11-bromoundecylsulfanyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(11-bromoundecylsulfanyl)-4-nitrobenzene
PubChem CID25198891
Molecular FormulaC17H26BrNO2S
Molecular Weight388.37 g/mol
Exact Mass387.09
IUPAC Name1-(11-bromoundecylsulfanyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SCCCCCCCCCCCBr)cc1
InChIInChI=1S/C17H26BrNO2S/c18-14-8-6-4-2-1-3-5-7-9-15-22-17-12-10-16(11-13-17)19(20)21/h10-13H,1-9,14-15H2
InChIKeyMWGPADHTQSAIIA-UHFFFAOYSA-N
XLogP6.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.37
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-butylsulfanyl-4-nitrobenzene
CID 12617397
1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
CID 44623580
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
1-(3-azidopropylsulfanyl)-4-nitrobenzene
CID 59154540
N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
CID 61385703
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate
CID 139798351
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569

Frequently Asked Questions

What is the IUPAC name of 1-(11-bromoundecylsulfanyl)-4-nitrobenzene?
The IUPAC name of 1-(11-bromoundecylsulfanyl)-4-nitrobenzene (CID 25198891) is 1-(11-bromoundecylsulfanyl)-4-nitrobenzene.
What is the SMILES notation for 1-(11-bromoundecylsulfanyl)-4-nitrobenzene?
The canonical SMILES for 1-(11-bromoundecylsulfanyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(SCCCCCCCCCCCBr)cc1.
What is the InChIKey of 1-(11-bromoundecylsulfanyl)-4-nitrobenzene?
The InChIKey is MWGPADHTQSAIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2S/c18-14-8-6-4-2-1-3-5-7-9-15-22-17-12-10-16(11-13-17)19(20)21/h10-13H,1-9,14-15H2.
What are the key properties of 1-(11-bromoundecylsulfanyl)-4-nitrobenzene?
1-(11-bromoundecylsulfanyl)-4-nitrobenzene has a molecular weight of 388.37 g/mol, XLogP of 6.59, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-bromoundecylsulfanyl)-4-nitrobenzene is sourced from PubChem (CID 25198891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).