methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate

C19H27NO6S — CID 67015876

IUPACmethyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
SMILESCCCCC(CC)COC(=O)CCSc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H27NO6S/c1-4-6-7-14(5-2)13-26-18(21)10-11-27-17-12-15(19(22)25-3)8-9-16(17)20(23)24/h8-9,12,14H,4-7,10-11,13H2,1-3H3
InChIKeyILWGYGIRATXEOX-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.62
Rot. Bonds12

About methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate

methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate (PubChem CID 67015876) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
PubChem CID67015876
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Namemethyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
SMILESCCCCC(CC)COC(=O)CCSc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H27NO6S/c1-4-6-7-14(5-2)13-26-18(21)10-11-27-17-12-15(19(22)25-3)8-9-16(17)20(23)24/h8-9,12,14H,4-7,10-11,13H2,1-3H3
InChIKeyILWGYGIRATXEOX-UHFFFAOYSA-N
XLogP4.62
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
CID 58047494
2-ethylhexyl 4-nitrobenzoate
CID 591313
potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate
CID 158073954
methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate
CID 162530286
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
methyl 4-nitro-3-octoxybenzoate
CID 18462171
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate?
The IUPAC name of methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate (CID 67015876) is methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate?
The canonical SMILES for methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate is CCCCC(CC)COC(=O)CCSc1cc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate?
The InChIKey is ILWGYGIRATXEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-4-6-7-14(5-2)13-26-18(21)10-11-27-17-12-15(19(22)25-3)8-9-16(17)20(23)24/h8-9,12,14H,4-7,10-11,13H2,1-3H3.
What are the key properties of methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate?
methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate has a molecular weight of 397.49 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate is sourced from PubChem (CID 67015876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).