1-(2-ethoxyethylsulfanyl)-4-nitrobenzene

C10H13NO3S — CID 57275569

IUPAC1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
SMILESCCOCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3S/c1-2-14-7-8-15-10-5-3-9(4-6-10)11(12)13/h3-6H,2,7-8H2,1H3
InChIKeyZAZQEZNFCIQXSI-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.72
Rot. Bonds6

About 1-(2-ethoxyethylsulfanyl)-4-nitrobenzene

1-(2-ethoxyethylsulfanyl)-4-nitrobenzene (PubChem CID 57275569) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfanyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
PubChem CID57275569
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
SMILESCCOCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3S/c1-2-14-7-8-15-10-5-3-9(4-6-10)11(12)13/h3-6H,2,7-8H2,1H3
InChIKeyZAZQEZNFCIQXSI-UHFFFAOYSA-N
XLogP2.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.72
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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Related Compounds

1-butylsulfanyl-4-nitrobenzene
CID 12617397
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
CID 61385703
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
3-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041788
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
N-(2-ethoxyethyl)-2-fluoro-4-nitroaniline
CID 43591241

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethylsulfanyl)-4-nitrobenzene?
The IUPAC name of 1-(2-ethoxyethylsulfanyl)-4-nitrobenzene (CID 57275569) is 1-(2-ethoxyethylsulfanyl)-4-nitrobenzene.
What is the SMILES notation for 1-(2-ethoxyethylsulfanyl)-4-nitrobenzene?
The canonical SMILES for 1-(2-ethoxyethylsulfanyl)-4-nitrobenzene is CCOCCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-ethoxyethylsulfanyl)-4-nitrobenzene?
The InChIKey is ZAZQEZNFCIQXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-2-14-7-8-15-10-5-3-9(4-6-10)11(12)13/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-(2-ethoxyethylsulfanyl)-4-nitrobenzene?
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene has a molecular weight of 227.28 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfanyl)-4-nitrobenzene is sourced from PubChem (CID 57275569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).