(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium

C20H26O3PS+ — CID 67615098

IUPAC(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium
SMILESCCOC(=O)C(C)(CC(C)C)[P+](=O)CSc1cccc2ccccc12
InChIInChI=1S/C20H26O3PS/c1-5-23-19(21)20(4,13-15(2)3)24(22)14-25-18-12-8-10-16-9-6-7-11-17(16)18/h6-12,15H,5,13-14H2,1-4H3/q+1
InChIKeyCUECFVMLACDZDD-UHFFFAOYSA-N
MW377.47 g/mol
LogP6.08
Rot. Bonds8

About (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium

(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium (PubChem CID 67615098) has the molecular formula C20H26O3PS+ and a molecular weight of 377.47 g/mol. Its IUPAC name is (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium.

Molecular Properties

Compound Name(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium
PubChem CID67615098
Molecular FormulaC20H26O3PS+
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium
SMILESCCOC(=O)C(C)(CC(C)C)[P+](=O)CSc1cccc2ccccc12
InChIInChI=1S/C20H26O3PS/c1-5-23-19(21)20(4,13-15(2)3)24(22)14-25-18-12-8-10-16-9-6-7-11-17(16)18/h6-12,15H,5,13-14H2,1-4H3/q+1
InChIKeyCUECFVMLACDZDD-UHFFFAOYSA-N
XLogP6.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
CID 67615408
ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate
CID 79298470
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one
CID 40645894
(2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium
CID 140971613
ethyl 4-amino-2-methyl-2-naphthalen-1-ylbutanoate
CID 117049874
ethyl (2S)-2-amino-2-methyl-3-naphthalen-1-ylpropanoate
CID 11173902
anthracene;ethane;ethyl 2,2,3-trimethylbutanoate
CID 164954844
(3-benzyl-2-ethoxy-2-ethoxycarbonyl-4-naphthalen-1-ylsulfanylbutyl)-oxophosphanium
CID 151681915
ethyl 2-ethoxy-3-(naphthalen-1-ylsulfanylmethyl)-5-phenyl-2-(phosphorosomethyl)pentanoate
CID 151504841
ethyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849159
ethyl 2-anilino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868091

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium?
The IUPAC name of (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium (CID 67615098) is (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium.
What is the SMILES notation for (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium?
The canonical SMILES for (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium is CCOC(=O)C(C)(CC(C)C)[P+](=O)CSc1cccc2ccccc12.
What is the InChIKey of (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium?
The InChIKey is CUECFVMLACDZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3PS/c1-5-23-19(21)20(4,13-15(2)3)24(22)14-25-18-12-8-10-16-9-6-7-11-17(16)18/h6-12,15H,5,13-14H2,1-4H3/q+1.
What are the key properties of (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium?
(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium has a molecular weight of 377.47 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium is sourced from PubChem (CID 67615098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).