1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene

C16H17NO2S — CID 91879901

IUPAC1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
SMILESCCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1CC
InChIInChI=1S/C16H17NO2S/c1-3-12-5-8-16(11-13(12)4-2)20-15-9-6-14(7-10-15)17(18)19/h5-11H,3-4H2,1-2H3
InChIKeyUPUBCLMMAHXMMC-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.87
Rot. Bonds5

About 1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene

1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene (PubChem CID 91879901) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
PubChem CID91879901
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
SMILESCCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1CC
InChIInChI=1S/C16H17NO2S/c1-3-12-5-8-16(11-13(12)4-2)20-15-9-6-14(7-10-15)17(18)19/h5-11H,3-4H2,1-2H3
InChIKeyUPUBCLMMAHXMMC-UHFFFAOYSA-N
XLogP4.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
CID 91879907
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
CID 91877070
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495
4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine
CID 80936390
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
4-(4-ethyl-3-nitrophenyl)sulfanylbenzoic acid
CID 91878833
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene
CID 91878929

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene (CID 91879901) is 1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene is CCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1CC.
What is the InChIKey of 1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is UPUBCLMMAHXMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-3-12-5-8-16(11-13(12)4-2)20-15-9-6-14(7-10-15)17(18)19/h5-11H,3-4H2,1-2H3.
What are the key properties of 1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene?
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene has a molecular weight of 287.38 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 91879901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).