1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene

C15H15NO3S — CID 162409652

IUPAC1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene
SMILESCOc1ccc(SCCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15NO3S/c1-19-14-5-7-15(8-6-14)20-10-9-12-3-2-4-13(11-12)16(17)18/h2-8,11H,9-10H2,1H3
InChIKeyOOOVKIZHDUAQDL-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.94
Rot. Bonds6

About 1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene

1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene (PubChem CID 162409652) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene
PubChem CID162409652
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene
SMILESCOc1ccc(SCCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15NO3S/c1-19-14-5-7-15(8-6-14)20-10-9-12-3-2-4-13(11-12)16(17)18/h2-8,11H,9-10H2,1H3
InChIKeyOOOVKIZHDUAQDL-UHFFFAOYSA-N
XLogP3.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene?
The IUPAC name of 1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene (CID 162409652) is 1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene?
The canonical SMILES for 1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene is COc1ccc(SCCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene?
The InChIKey is OOOVKIZHDUAQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-19-14-5-7-15(8-6-14)20-10-9-12-3-2-4-13(11-12)16(17)18/h2-8,11H,9-10H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene?
1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene has a molecular weight of 289.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)sulfanylethyl]-3-nitrobenzene is sourced from PubChem (CID 162409652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).