2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene

C14H21NO6S — CID 121255451

IUPAC2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene
SMILESCOCCOCCOCCSc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H21NO6S/c1-18-5-6-20-7-8-21-9-10-22-14-4-3-12(15(16)17)11-13(14)19-2/h3-4,11H,5-10H2,1-2H3
InChIKeySEPZSTPTCFITDN-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.38
Rot. Bonds12

About 2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene

2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene (PubChem CID 121255451) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene.

Molecular Properties

Compound Name2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene
PubChem CID121255451
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Name2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene
SMILESCOCCOCCOCCSc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H21NO6S/c1-18-5-6-20-7-8-21-9-10-22-14-4-3-12(15(16)17)11-13(14)19-2/h3-4,11H,5-10H2,1-2H3
InChIKeySEPZSTPTCFITDN-UHFFFAOYSA-N
XLogP2.38
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555
1-(2,2-diethoxyethylsulfanyl)-2-methoxy-4-nitrobenzene
CID 156566136
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
CID 103415777
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
2-(2-methoxy-5-nitrophenyl)sulfanylacetic acid
CID 123275688
1-methoxy-2-(2-methoxyethoxy)ethane;nitrobenzene
CID 174264665
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907
4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]benzene-1,2-dicarbonitrile
CID 102163028
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
1-bromo-2-[2-(3-methoxypropoxy)ethoxy]-4-nitrobenzene
CID 103185215

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene?
The IUPAC name of 2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene (CID 121255451) is 2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene.
What is the SMILES notation for 2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene?
The canonical SMILES for 2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene is COCCOCCOCCSc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene?
The InChIKey is SEPZSTPTCFITDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-18-5-6-20-7-8-21-9-10-22-14-4-3-12(15(16)17)11-13(14)19-2/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene?
2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene has a molecular weight of 331.39 g/mol, XLogP of 2.38, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-nitrobenzene is sourced from PubChem (CID 121255451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).