1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene

C16H16N2O5S — CID 10089096

IUPAC1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene
SMILESCC(C)[C@@H](OSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N2O5S/c1-11(2)16(12-6-4-3-5-7-12)23-24-15-9-8-13(17(19)20)10-14(15)18(21)22/h3-11,16H,1-2H3/t16-/m1/s1
InChIKeyVIMBTNSLGJKOBZ-MRXNPFEDSA-N
MW348.38 g/mol
LogP4.92
Rot. Bonds7

About 1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene

1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene (PubChem CID 10089096) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene
PubChem CID10089096
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene
SMILESCC(C)[C@@H](OSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H16N2O5S/c1-11(2)16(12-6-4-3-5-7-12)23-24-15-9-8-13(17(19)20)10-14(15)18(21)22/h3-11,16H,1-2H3/t16-/m1/s1
InChIKeyVIMBTNSLGJKOBZ-MRXNPFEDSA-N
XLogP4.92
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-butan-2-yl]oxysulfanyl-2,4-dinitrobenzene
CID 10333418
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
1-(dicyclopropylmethoxysulfanyl)-2,4-dinitrobenzene
CID 11220610
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126185615
N-[2-(2,4-dinitrophenyl)sulfanylethyl]aniline
CID 2189365
S-(2,4-dinitrophenyl)thiohydroxylamine;hydrochloride
CID 175558039
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660
(2R)-2-(2,4-dinitroanilino)-N-methyl-2-phenylacetamide
CID 51984141
N-[2-(2,4-dinitrophenyl)sulfanylethynyl]-N-phenylaniline
CID 13356213
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene?
The IUPAC name of 1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene (CID 10089096) is 1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene.
What is the SMILES notation for 1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene?
The canonical SMILES for 1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene is CC(C)[C@@H](OSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene?
The InChIKey is VIMBTNSLGJKOBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11(2)16(12-6-4-3-5-7-12)23-24-15-9-8-13(17(19)20)10-14(15)18(21)22/h3-11,16H,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene?
1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene has a molecular weight of 348.38 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-methyl-1-phenylpropoxy]sulfanyl-2,4-dinitrobenzene is sourced from PubChem (CID 10089096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).