1-dodecylsulfanyl-4-nitrobenzene

C18H29NO2S — CID 13010698

IUPAC1-dodecylsulfanyl-4-nitrobenzene
SMILESCCCCCCCCCCCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3
InChIKeyNWWXELGIFUKJQA-UHFFFAOYSA-N
MW323.50 g/mol
LogP6.61
Rot. Bonds13

About 1-dodecylsulfanyl-4-nitrobenzene

1-dodecylsulfanyl-4-nitrobenzene (PubChem CID 13010698) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is 1-dodecylsulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-dodecylsulfanyl-4-nitrobenzene
PubChem CID13010698
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Name1-dodecylsulfanyl-4-nitrobenzene
SMILESCCCCCCCCCCCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3
InChIKeyNWWXELGIFUKJQA-UHFFFAOYSA-N
XLogP6.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.50
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-butylsulfanyl-4-nitrobenzene
CID 12617397
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891
N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
CID 61385703
1-nitro-4-pentoxysulfanylbenzene
CID 86164010
1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
CID 44623580
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
CID 64611747
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
S-octyl 4-nitrobenzenecarbothioate
CID 12809680

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanyl-4-nitrobenzene?
The IUPAC name of 1-dodecylsulfanyl-4-nitrobenzene (CID 13010698) is 1-dodecylsulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-dodecylsulfanyl-4-nitrobenzene?
The canonical SMILES for 1-dodecylsulfanyl-4-nitrobenzene is CCCCCCCCCCCCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-dodecylsulfanyl-4-nitrobenzene?
The InChIKey is NWWXELGIFUKJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3.
What are the key properties of 1-dodecylsulfanyl-4-nitrobenzene?
1-dodecylsulfanyl-4-nitrobenzene has a molecular weight of 323.50 g/mol, XLogP of 6.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanyl-4-nitrobenzene is sourced from PubChem (CID 13010698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).