4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene

C15H15NO3S — CID 91879140

IUPAC4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
SMILESCCc1ccc(Sc2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO3S/c1-3-11-4-9-15(14(10-11)16(17)18)20-13-7-5-12(19-2)6-8-13/h4-10H,3H2,1-2H3
InChIKeyGBQCBNPJDMUKBS-UHFFFAOYSA-N
MW289.36 g/mol
LogP4.32
Rot. Bonds5

About 4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene

4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene (PubChem CID 91879140) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
PubChem CID91879140
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
SMILESCCc1ccc(Sc2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15NO3S/c1-3-11-4-9-15(14(10-11)16(17)18)20-13-7-5-12(19-2)6-8-13/h4-10H,3H2,1-2H3
InChIKeyGBQCBNPJDMUKBS-UHFFFAOYSA-N
XLogP4.32
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
4-ethyl-2-methoxy-1-(4-methoxyphenyl)sulfanylbenzene
CID 91879142
1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
CID 11110943
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
CID 170868573
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole
CID 155694575
2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
CID 91878897
4-(4-methoxyphenyl)sulfanyl-2-nitrophenol
CID 91879724

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene (CID 91879140) is 4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene is CCc1ccc(Sc2ccc(OC)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene?
The InChIKey is GBQCBNPJDMUKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-3-11-4-9-15(14(10-11)16(17)18)20-13-7-5-12(19-2)6-8-13/h4-10H,3H2,1-2H3.
What are the key properties of 4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene?
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene has a molecular weight of 289.36 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 91879140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).