2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate

C19H27NO5S — CID 58047494

IUPAC2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27NO5S/c1-4-6-7-15(5-2)13-25-19(22)10-11-26-18-9-8-16(14(3)21)12-17(18)20(23)24/h8-9,12,15H,4-7,10-11,13H2,1-3H3
InChIKeyRTVNCUHIWPQKAQ-UHFFFAOYSA-N
MW381.49 g/mol
LogP5.04
Rot. Bonds12

About 2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate

2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate (PubChem CID 58047494) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is 2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
PubChem CID58047494
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27NO5S/c1-4-6-7-15(5-2)13-25-19(22)10-11-26-18-9-8-16(14(3)21)12-17(18)20(23)24/h8-9,12,15H,4-7,10-11,13H2,1-3H3
InChIKeyRTVNCUHIWPQKAQ-UHFFFAOYSA-N
XLogP5.04
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 55.04
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'}

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Related Compounds

methyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-4-nitrobenzoate
CID 67015876
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
2-ethylhexyl 4-nitrobenzoate
CID 591313
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[(4-formyl-1H-indol-7-yl)sulfanyl]propanoate
CID 172603988
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate
CID 158073954

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate (CID 58047494) is 2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate?
The InChIKey is RTVNCUHIWPQKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-4-6-7-15(5-2)13-25-19(22)10-11-26-18-9-8-16(14(3)21)12-17(18)20(23)24/h8-9,12,15H,4-7,10-11,13H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate?
2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate has a molecular weight of 381.49 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(4-acetyl-2-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 58047494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).