2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene

C20H17NO4S — CID 155676069

IUPAC2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])c(SCc3ccccc3)c2)cc1
InChIInChI=1S/C20H17NO4S/c1-24-16-7-9-17(10-8-16)25-18-11-12-19(21(22)23)20(13-18)26-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyHMYWHYYYMMVBCG-UHFFFAOYSA-N
MW367.43 g/mol
LogP5.69
Rot. Bonds7

About 2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene

2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene (PubChem CID 155676069) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
PubChem CID155676069
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])c(SCc3ccccc3)c2)cc1
InChIInChI=1S/C20H17NO4S/c1-24-16-7-9-17(10-8-16)25-18-11-12-19(21(22)23)20(13-18)26-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyHMYWHYYYMMVBCG-UHFFFAOYSA-N
XLogP5.69
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.43
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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1-benzylsulfanyl-4-methyl-2-nitrobenzene
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2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole
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2,4-bis(2-benzylsulfanyl-4-methoxyphenyl)pentan-3-one
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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene?
The IUPAC name of 2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene (CID 155676069) is 2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene.
What is the SMILES notation for 2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene?
The canonical SMILES for 2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene is COc1ccc(Oc2ccc([N+](=O)[O-])c(SCc3ccccc3)c2)cc1.
What is the InChIKey of 2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene?
The InChIKey is HMYWHYYYMMVBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-24-16-7-9-17(10-8-16)25-18-11-12-19(21(22)23)20(13-18)26-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3.
What are the key properties of 2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene?
2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene has a molecular weight of 367.43 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene is sourced from PubChem (CID 155676069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).