1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene

C15H15NO3S — CID 134017030

IUPAC1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
SMILESCc1ccc(OCCSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15NO3S/c1-12-2-6-14(7-3-12)19-10-11-20-15-8-4-13(5-9-15)16(17)18/h2-9H,10-11H2,1H3
InChIKeyUKPXMNJLVRDFMB-UHFFFAOYSA-N
MW289.36 g/mol
LogP4.07
Rot. Bonds6

About 1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene

1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene (PubChem CID 134017030) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
PubChem CID134017030
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
SMILESCc1ccc(OCCSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15NO3S/c1-12-2-6-14(7-3-12)19-10-11-20-15-8-4-13(5-9-15)16(17)18/h2-9H,10-11H2,1H3
InChIKeyUKPXMNJLVRDFMB-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
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CID 60529148
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
(Z)-N-methoxy-1-(4-methylphenyl)-1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methanimine
CID 6529063
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
1-butylsulfanyl-4-nitrobenzene
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CID 4261688

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene?
The IUPAC name of 1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene (CID 134017030) is 1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene.
What is the SMILES notation for 1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene?
The canonical SMILES for 1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene is Cc1ccc(OCCSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene?
The InChIKey is UKPXMNJLVRDFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-12-2-6-14(7-3-12)19-10-11-20-15-8-4-13(5-9-15)16(17)18/h2-9H,10-11H2,1H3.
What are the key properties of 1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene?
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene has a molecular weight of 289.36 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene is sourced from PubChem (CID 134017030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).