1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene

C16H17NO3S — CID 6452172

IUPAC1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene
SMILESCCCSc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C16H17NO3S/c1-3-10-21-16-11-15(7-4-12(16)2)20-14-8-5-13(6-9-14)17(18)19/h4-9,11H,3,10H2,1-2H3
InChIKeyQESHFTYKFFOOPN-UHFFFAOYSA-N
MW303.38 g/mol
LogP5.20
Rot. Bonds6

About 1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene

1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene (PubChem CID 6452172) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene
PubChem CID6452172
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene
SMILESCCCSc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1C
InChIInChI=1S/C16H17NO3S/c1-3-10-21-16-11-15(7-4-12(16)2)20-14-8-5-13(6-9-14)17(18)19/h4-9,11H,3,10H2,1-2H3
InChIKeyQESHFTYKFFOOPN-UHFFFAOYSA-N
XLogP5.20
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.38
LogP ≤ 55.20
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-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene?
The IUPAC name of 1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene (CID 6452172) is 1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene.
What is the SMILES notation for 1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene?
The canonical SMILES for 1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene is CCCSc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1C.
What is the InChIKey of 1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene?
The InChIKey is QESHFTYKFFOOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-10-21-16-11-15(7-4-12(16)2)20-14-8-5-13(6-9-14)17(18)19/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene?
1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene has a molecular weight of 303.38 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-nitrophenoxy)-2-propylsulfanylbenzene is sourced from PubChem (CID 6452172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).